tert-butyl (2R,4R)-2-(2-chloroacetyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-ethyl (2R,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylpyrrolidine-1,2-dicarboxylate;ethyl (2R)-5-oxopyrrolidine-2-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine

C102H178ClN11O33 — CID 158753078

About tert-butyl (2R,4R)-2-(2-chloroacetyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-ethyl (2R,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylpyrrolidine-1,2-dicarboxylate;ethyl (2R)-5-oxopyrrolidine-2-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine

tert-butyl (2R,4R)-2-(2-chloroacetyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-ethyl (2R,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylpyrrolidine-1,2-dicarboxylate;ethyl (2R)-5-oxopyrrolidine-2-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine (PubChem CID 158753078) has the molecular formula C102H178ClN11O33 and a molecular weight of 2122.04 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(2-chloroacetyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-ethyl (2R,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylpyrrolidine-1,2-dicarboxylate;ethyl (2R)-5-oxopyrrolidine-2-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine.

Molecular Properties

• Compound Name: tert-butyl (2R,4R)-2-(2-chloroacetyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-ethyl (2R,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylpyrrolidine-1,2-dicarboxylate;ethyl (2R)-5-oxopyrrolidine-2-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine
• PubChem CID: 158753078
• Molecular Formula: C102H178ClN11O33
• Molecular Weight: 2122.04 g/mol
• Exact Mass: 2120.23
• IUPAC Name: tert-butyl (2R,4R)-2-(2-chloroacetyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-ethyl (2R,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylpyrrolidine-1,2-dicarboxylate;ethyl (2R)-5-oxopyrrolidine-2-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine
• SMILES: CCOC(=O)[C@H]1C/C(=C\N(C)C)C(=O)N1C(=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](C)C(=O)N1C(=O)OC(C)(C)C.CN(C)C(OC(C)(C)C)N(C)C.COC(=O)[C@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C.C[C@@H]1C[C@H](C(=O)CCl)N(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@H](CO)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C15H24N2O5.C13H21NO5.C12H20ClNO3.C12H19NO5.C12H21NO4.C11H19NO4.C11H21NO3.C9H22N2O.C7H11NO3/c1-7-21-13(19)11-8-10(9-16(5)6)12(18)17(11)14(20)22-15(2,3)4;1-6-18-11(16)9-7-8(2)10(15)14(9)12(17)19-13(3,4)5;1-8-5-9(10(15)6-13)14(7-8)11(16)17-12(2,3)4;1-5-17-10(15)8-6-7-9(14)13(8)11(16)18-12(2,3)4;1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4;1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4;1-8-5-9(7-13)12(6-8)10(14)15-11(2,3)4;1-9(2,3)12-8(10(4)5)11(6)7;1-2-11-7(10)5-3-4-6(9)8-5/h9,11H,7-8H2,1-6H3;8-9H,6-7H2,1-5H3;8-9H,5-7H2,1-4H3;8H,5-7H2,1-4H3;8-9H,6-7H2,1-5H3;7-8H,5-6H2,1-4H3,(H,13,14);8-9,13H,5-7H2,1-4H3;8H,1-7H3;5H,2-4H2,1H3,(H,8,9)/b10-9+;;;;;;;;/t11-;2*8-,9-;8-;8-,9-;7-,8-;8-,9-;;5-/m1111111.1/s1
• InChIKey: INSMJEVPOSJMFX-KSBUUBHHSA-N
• XLogP: 13.35
• TPSA: 512.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 35
• Rotatable Bonds: 17
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2122.04
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-(2-chloroacetyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-ethyl (2R,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylpyrrolidine-1,2-dicarboxylate;ethyl (2R)-5-oxopyrrolidine-2-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine?

The IUPAC name of tert-butyl (2R,4R)-2-(2-chloroacetyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-ethyl (2R,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylpyrrolidine-1,2-dicarboxylate;ethyl (2R)-5-oxopyrrolidine-2-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine (CID 158753078) is tert-butyl (2R,4R)-2-(2-chloroacetyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-ethyl (2R,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylpyrrolidine-1,2-dicarboxylate;ethyl (2R)-5-oxopyrrolidine-2-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine.

What is the SMILES notation for tert-butyl (2R,4R)-2-(2-chloroacetyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-ethyl (2R,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylpyrrolidine-1,2-dicarboxylate;ethyl (2R)-5-oxopyrrolidine-2-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine?

The canonical SMILES for tert-butyl (2R,4R)-2-(2-chloroacetyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-ethyl (2R,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylpyrrolidine-1,2-dicarboxylate;ethyl (2R)-5-oxopyrrolidine-2-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine is CCOC(=O)[C@H]1C/C(=C\N(C)C)C(=O)N1C(=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](C)C(=O)N1C(=O)OC(C)(C)C.CN(C)C(OC(C)(C)C)N(C)C.COC(=O)[C@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C.C[C@@H]1C[C@H](C(=O)CCl)N(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@H](CO)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2R,4R)-2-(2-chloroacetyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-ethyl (2R,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylpyrrolidine-1,2-dicarboxylate;ethyl (2R)-5-oxopyrrolidine-2-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine?

The InChIKey is INSMJEVPOSJMFX-KSBUUBHHSA-N. The full InChI is InChI=1S/C15H24N2O5.C13H21NO5.C12H20ClNO3.C12H19NO5.C12H21NO4.C11H19NO4.C11H21NO3.C9H22N2O.C7H11NO3/c1-7-21-13(19)11-8-10(9-16(5)6)12(18)17(11)14(20)22-15(2,3)4;1-6-18-11(16)9-7-8(2)10(15)14(9)12(17)19-13(3,4)5;1-8-5-9(10(15)6-13)14(7-8)11(16)17-12(2,3)4;1-5-17-10(15)8-6-7-9(14)13(8)11(16)18-12(2,3)4;1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4;1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4;1-8-5-9(7-13)12(6-8)10(14)15-11(2,3)4;1-9(2,3)12-8(10(4)5)11(6)7;1-2-11-7(10)5-3-4-6(9)8-5/h9,11H,7-8H2,1-6H3;8-9H,6-7H2,1-5H3;8-9H,5-7H2,1-4H3;8H,5-7H2,1-4H3;8-9H,6-7H2,1-5H3;7-8H,5-6H2,1-4H3,(H,13,14);8-9,13H,5-7H2,1-4H3;8H,1-7H3;5H,2-4H2,1H3,(H,8,9)/b10-9+;;;;;;;;/t11-;2*8-,9-;8-;8-,9-;7-,8-;8-,9-;;5-/m1111111.1/s1.

What are the key properties of tert-butyl (2R,4R)-2-(2-chloroacetyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-ethyl (2R,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylpyrrolidine-1,2-dicarboxylate;ethyl (2R)-5-oxopyrrolidine-2-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine?

tert-butyl (2R,4R)-2-(2-chloroacetyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-ethyl (2R,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylpyrrolidine-1,2-dicarboxylate;ethyl (2R)-5-oxopyrrolidine-2-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine has a molecular weight of 2122.04 g/mol, XLogP of 13.35, 17 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4R)-2-(2-chloroacetyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-ethyl (2R,4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate;tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylpyrrolidine-1,2-dicarboxylate;ethyl (2R)-5-oxopyrrolidine-2-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine is sourced from PubChem (CID 158753078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).