(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C121H171N21O35 — CID 159665845

IUPAC(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2C[C@@H]21.CC(C)(C)OC(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21.CCOC(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C.CCOC(=O)[C@@H]1CCC(=O)N1.CCOC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C.CCOC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)OC(C)(C)C.COC(O)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C=O.NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1.NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)/C=C/C(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21.[C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)/C=C/C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C16H20N4O4.C16H16N4O2.C13H21NO4.C12H19NO5.C12H19NO4.C11H18N2O3.C11H17NO4.C9H12N2O3.C8H8N2O2.C7H11NO3.C6H10N2O/c17-15(23)11-5-7-3-9(7)19(11)13(21)1-2-14(22)20-10-4-8(10)6-12(20)16(18)24;1-18-14-7-10-6-13(10)20(14)16(22)3-2-15(21)19-11(8-17)4-9-5-12(9)19;1-5-17-11(15)10-7-8-6-9(8)14(10)12(16)18-13(2,3)4;1-5-17-10(15)8-6-7-9(14)13(8)11(16)18-12(2,3)4;1-5-16-10(14)9-7-6-8-13(9)11(15)17-12(2,3)4;1-11(2,3)16-10(15)13-7-4-6(7)5-8(13)9(12)14;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;1-14-9(13)8(12)11-6(4-10)2-5-3-7(5)11;9-3-6-1-5-2-7(5)10(6)8(12)4-11;1-2-11-7(10)5-3-4-6(9)8-5;7-6(9)5-2-3-1-4(3)8-5/h1-2,7-12H,3-6H2,(H2,17,23)(H2,18,24);2-3,9-14H,4-7H2;8-10H,5-7H2,1-4H3;8H,5-7H2,1-4H3;6,8-9H,5,7H2,1-4H3;6-8H,4-5H2,1-3H3,(H2,12,14);6-8H,4-5H2,1-3H3,(H,13,14);5-7,9,13H,2-3H2,1H3;4-7H,1-2H2;5H,2-4H2,1H3,(H,8,9);3-5,8H,1-2H2,(H2,7,9)/b2-1+;3-2+;;;;;;;;;/t7-,8-,9-,10-,11-,12-;9-,10+,11+,12+,13+,14+;8-,9-,10-;8-;9-;2*6-,7-,8-;5-,6+,7+,9?;5-,6+,7+;5-;3-,4-,5-/m01000001100/s1
InChIKeyMTJRWMBJRNXZNJ-NCENPCNDSA-N
MW2479.81 g/mol
LogP5.46
Rot. Bonds20

About (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 159665845) has the molecular formula C121H171N21O35 and a molecular weight of 2479.81 g/mol. Its IUPAC name is (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID159665845
Molecular FormulaC121H171N21O35
Molecular Weight2479.81 g/mol
Exact Mass2478.22
IUPAC Name(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2C[C@@H]21.CC(C)(C)OC(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21.CCOC(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C.CCOC(=O)[C@@H]1CCC(=O)N1.CCOC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C.CCOC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)OC(C)(C)C.COC(O)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C=O.NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1.NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)/C=C/C(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21.[C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)/C=C/C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C16H20N4O4.C16H16N4O2.C13H21NO4.C12H19NO5.C12H19NO4.C11H18N2O3.C11H17NO4.C9H12N2O3.C8H8N2O2.C7H11NO3.C6H10N2O/c17-15(23)11-5-7-3-9(7)19(11)13(21)1-2-14(22)20-10-4-8(10)6-12(20)16(18)24;1-18-14-7-10-6-13(10)20(14)16(22)3-2-15(21)19-11(8-17)4-9-5-12(9)19;1-5-17-11(15)10-7-8-6-9(8)14(10)12(16)18-13(2,3)4;1-5-17-10(15)8-6-7-9(14)13(8)11(16)18-12(2,3)4;1-5-16-10(14)9-7-6-8-13(9)11(15)17-12(2,3)4;1-11(2,3)16-10(15)13-7-4-6(7)5-8(13)9(12)14;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;1-14-9(13)8(12)11-6(4-10)2-5-3-7(5)11;9-3-6-1-5-2-7(5)10(6)8(12)4-11;1-2-11-7(10)5-3-4-6(9)8-5;7-6(9)5-2-3-1-4(3)8-5/h1-2,7-12H,3-6H2,(H2,17,23)(H2,18,24);2-3,9-14H,4-7H2;8-10H,5-7H2,1-4H3;8H,5-7H2,1-4H3;6,8-9H,5,7H2,1-4H3;6-8H,4-5H2,1-3H3,(H2,12,14);6-8H,4-5H2,1-3H3,(H,13,14);5-7,9,13H,2-3H2,1H3;4-7H,1-2H2;5H,2-4H2,1H3,(H,8,9);3-5,8H,1-2H2,(H2,7,9)/b2-1+;3-2+;;;;;;;;;/t7-,8-,9-,10-,11-,12-;9-,10+,11+,12+,13+,14+;8-,9-,10-;8-;9-;2*6-,7-,8-;5-,6+,7+,9?;5-,6+,7+;5-;3-,4-,5-/m01000001100/s1
InChIKeyMTJRWMBJRNXZNJ-NCENPCNDSA-N
XLogP5.46
TPSA764.88 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds20
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002479.81
LogP ≤ 55.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Analyze (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 159665845) is (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2C[C@@H]21.CC(C)(C)OC(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21.CCOC(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C.CCOC(=O)[C@@H]1CCC(=O)N1.CCOC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C.CCOC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)OC(C)(C)C.COC(O)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C=O.NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1.NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)/C=C/C(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21.[C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)/C=C/C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is MTJRWMBJRNXZNJ-NCENPCNDSA-N. The full InChI is InChI=1S/C16H20N4O4.C16H16N4O2.C13H21NO4.C12H19NO5.C12H19NO4.C11H18N2O3.C11H17NO4.C9H12N2O3.C8H8N2O2.C7H11NO3.C6H10N2O/c17-15(23)11-5-7-3-9(7)19(11)13(21)1-2-14(22)20-10-4-8(10)6-12(20)16(18)24;1-18-14-7-10-6-13(10)20(14)16(22)3-2-15(21)19-11(8-17)4-9-5-12(9)19;1-5-17-11(15)10-7-8-6-9(8)14(10)12(16)18-13(2,3)4;1-5-17-10(15)8-6-7-9(14)13(8)11(16)18-12(2,3)4;1-5-16-10(14)9-7-6-8-13(9)11(15)17-12(2,3)4;1-11(2,3)16-10(15)13-7-4-6(7)5-8(13)9(12)14;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;1-14-9(13)8(12)11-6(4-10)2-5-3-7(5)11;9-3-6-1-5-2-7(5)10(6)8(12)4-11;1-2-11-7(10)5-3-4-6(9)8-5;7-6(9)5-2-3-1-4(3)8-5/h1-2,7-12H,3-6H2,(H2,17,23)(H2,18,24);2-3,9-14H,4-7H2;8-10H,5-7H2,1-4H3;8H,5-7H2,1-4H3;6,8-9H,5,7H2,1-4H3;6-8H,4-5H2,1-3H3,(H2,12,14);6-8H,4-5H2,1-3H3,(H,13,14);5-7,9,13H,2-3H2,1H3;4-7H,1-2H2;5H,2-4H2,1H3,(H,8,9);3-5,8H,1-2H2,(H2,7,9)/b2-1+;3-2+;;;;;;;;;/t7-,8-,9-,10-,11-,12-;9-,10+,11+,12+,13+,14+;8-,9-,10-;8-;9-;2*6-,7-,8-;5-,6+,7+,9?;5-,6+,7+;5-;3-,4-,5-/m01000001100/s1.
What are the key properties of (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 2479.81 g/mol, XLogP of 5.46, 20 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-O-tert-butyl 3-O-ethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(1S,3S,5S)-2-[(E)-4-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;ethyl (2S)-5-oxopyrrolidine-2-carboxylate;(1S,3S,5S)-2-(2-hydroxy-2-methoxyacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(E)-4-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxobut-2-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;(1S,3S,5S)-2-oxaldehydoyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 159665845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).