(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;benzyl (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate;benzyl (1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate;ethyl 2-oxopent-3-ynoate;2-[(2R,4S)-7-methoxycarbonyl-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-dien-9-yl]-2-oxoacetic acid;(1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate;methyl (2R,4S)-9-(2-ethoxy-2-oxoacetyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate

C98H111F2N9O32 — CID 159147105

About (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;benzyl (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate;benzyl (1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate;ethyl 2-oxopent-3-ynoate;2-[(2R,4S)-7-methoxycarbonyl-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-dien-9-yl]-2-oxoacetic acid;(1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate;methyl (2R,4S)-9-(2-ethoxy-2-oxoacetyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate

(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;benzyl (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate;benzyl (1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate;ethyl 2-oxopent-3-ynoate;2-[(2R,4S)-7-methoxycarbonyl-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-dien-9-yl]-2-oxoacetic acid;(1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate;methyl (2R,4S)-9-(2-ethoxy-2-oxoacetyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate (PubChem CID 159147105) has the molecular formula C98H111F2N9O32 and a molecular weight of 1964.99 g/mol. Its IUPAC name is (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;benzyl (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate;benzyl (1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate;ethyl 2-oxopent-3-ynoate;2-[(2R,4S)-7-methoxycarbonyl-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-dien-9-yl]-2-oxoacetic acid;(1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate;methyl (2R,4S)-9-(2-ethoxy-2-oxoacetyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate.

Molecular Properties

• Compound Name: (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;benzyl (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate;benzyl (1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate;ethyl 2-oxopent-3-ynoate;2-[(2R,4S)-7-methoxycarbonyl-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-dien-9-yl]-2-oxoacetic acid;(1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate;methyl (2R,4S)-9-(2-ethoxy-2-oxoacetyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate
• PubChem CID: 159147105
• Molecular Formula: C98H111F2N9O32
• Molecular Weight: 1964.99 g/mol
• Exact Mass: 1963.73
• IUPAC Name: (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;benzyl (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate;benzyl (1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate;ethyl 2-oxopent-3-ynoate;2-[(2R,4S)-7-methoxycarbonyl-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-dien-9-yl]-2-oxoacetic acid;(1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate;methyl (2R,4S)-9-(2-ethoxy-2-oxoacetyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate
• SMILES: CC#CC(=O)C(=O)OCC.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1[C@@H]1C[C@@H]1C2.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)OC)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1.COC(=O)C(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)O.COC(=O)C(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)OCc1ccccc1.COC(=O)c1c(C)c(C(=O)C(=O)O)c2n1C[C@H]1C[C@@H]21.O=C(O)[C@@H]1NC[C@@H]2C[C@@H]21.O=C(OCc1ccccc1)[C@@H]1NC[C@@H]2C[C@@H]21
• InChI: InChI=1S/C19H21F2N3O5.C16H17NO5.C15H17NO5.C13H13NO5.C13H15NO2.C9H11NO5.C7H8O3.C6H9NO2/c1-8-11(13-10-4-9(10)5-24(13)12(8)16(27)29-3)14(25)15(26)23-18(17(28)22-2)6-19(20,21)7-18;1-21-16(20)14(18)17-8-11-7-12(11)13(17)15(19)22-9-10-5-3-2-4-6-10;1-4-21-15(19)13(17)10-7(2)11(14(18)20-3)16-6-8-5-9(8)12(10)16;1-5-8(11(15)12(16)17)10-7-3-6(7)4-14(10)9(5)13(18)19-2;15-13(12-11-6-10(11)7-14-12)16-8-9-4-2-1-3-5-9;1-15-9(14)7(11)10-3-4-2-5(4)6(10)8(12)13;1-3-5-6(8)7(9)10-4-2;8-6(9)5-4-1-3(4)2-7-5/h9-10H,4-7H2,1-3H3,(H,22,28)(H,23,26);2-6,11-13H,7-9H2,1H3;8-9H,4-6H2,1-3H3;6-7H,3-4H2,1-2H3,(H,16,17);1-5,10-12,14H,6-8H2;4-6H,2-3H2,1H3,(H,12,13);4H2,1-2H3;3-5,7H,1-2H2,(H,8,9)/t9-,10-;11-,12-,13+;8-,9-;6-,7-;10-,11-,12+;4-,5-,6+;;3-,4-,5+/m101100.0/s1
• InChIKey: KIUYFWBDYZHAMT-QVRYOHAHSA-N
• XLogP: 4.33
• TPSA: 554.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1964.99
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;benzyl (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate;benzyl (1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate;ethyl 2-oxopent-3-ynoate;2-[(2R,4S)-7-methoxycarbonyl-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-dien-9-yl]-2-oxoacetic acid;(1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate;methyl (2R,4S)-9-(2-ethoxy-2-oxoacetyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate?

The IUPAC name of (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;benzyl (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate;benzyl (1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate;ethyl 2-oxopent-3-ynoate;2-[(2R,4S)-7-methoxycarbonyl-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-dien-9-yl]-2-oxoacetic acid;(1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate;methyl (2R,4S)-9-(2-ethoxy-2-oxoacetyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate (CID 159147105) is (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;benzyl (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate;benzyl (1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate;ethyl 2-oxopent-3-ynoate;2-[(2R,4S)-7-methoxycarbonyl-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-dien-9-yl]-2-oxoacetic acid;(1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate;methyl (2R,4S)-9-(2-ethoxy-2-oxoacetyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate.

What is the SMILES notation for (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;benzyl (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate;benzyl (1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate;ethyl 2-oxopent-3-ynoate;2-[(2R,4S)-7-methoxycarbonyl-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-dien-9-yl]-2-oxoacetic acid;(1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate;methyl (2R,4S)-9-(2-ethoxy-2-oxoacetyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate?

The canonical SMILES for (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;benzyl (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate;benzyl (1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate;ethyl 2-oxopent-3-ynoate;2-[(2R,4S)-7-methoxycarbonyl-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-dien-9-yl]-2-oxoacetic acid;(1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate;methyl (2R,4S)-9-(2-ethoxy-2-oxoacetyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate is CC#CC(=O)C(=O)OCC.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)n2c1[C@@H]1C[C@@H]1C2.CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)OC)n3c2[C@@H]2C[C@@H]2C3)CC(F)(F)C1.COC(=O)C(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)O.COC(=O)C(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)OCc1ccccc1.COC(=O)c1c(C)c(C(=O)C(=O)O)c2n1C[C@H]1C[C@@H]21.O=C(O)[C@@H]1NC[C@@H]2C[C@@H]21.O=C(OCc1ccccc1)[C@@H]1NC[C@@H]2C[C@@H]21.

What is the InChIKey of (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;benzyl (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate;benzyl (1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate;ethyl 2-oxopent-3-ynoate;2-[(2R,4S)-7-methoxycarbonyl-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-dien-9-yl]-2-oxoacetic acid;(1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate;methyl (2R,4S)-9-(2-ethoxy-2-oxoacetyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate?

The InChIKey is KIUYFWBDYZHAMT-QVRYOHAHSA-N. The full InChI is InChI=1S/C19H21F2N3O5.C16H17NO5.C15H17NO5.C13H13NO5.C13H15NO2.C9H11NO5.C7H8O3.C6H9NO2/c1-8-11(13-10-4-9(10)5-24(13)12(8)16(27)29-3)14(25)15(26)23-18(17(28)22-2)6-19(20,21)7-18;1-21-16(20)14(18)17-8-11-7-12(11)13(17)15(19)22-9-10-5-3-2-4-6-10;1-4-21-15(19)13(17)10-7(2)11(14(18)20-3)16-6-8-5-9(8)12(10)16;1-5-8(11(15)12(16)17)10-7-3-6(7)4-14(10)9(5)13(18)19-2;15-13(12-11-6-10(11)7-14-12)16-8-9-4-2-1-3-5-9;1-15-9(14)7(11)10-3-4-2-5(4)6(10)8(12)13;1-3-5-6(8)7(9)10-4-2;8-6(9)5-4-1-3(4)2-7-5/h9-10H,4-7H2,1-3H3,(H,22,28)(H,23,26);2-6,11-13H,7-9H2,1H3;8-9H,4-6H2,1-3H3;6-7H,3-4H2,1-2H3,(H,16,17);1-5,10-12,14H,6-8H2;4-6H,2-3H2,1H3,(H,12,13);4H2,1-2H3;3-5,7H,1-2H2,(H,8,9)/t9-,10-;11-,12-,13+;8-,9-;6-,7-;10-,11-,12+;4-,5-,6+;;3-,4-,5+/m101100.0/s1.

What are the key properties of (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;benzyl (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate;benzyl (1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate;ethyl 2-oxopent-3-ynoate;2-[(2R,4S)-7-methoxycarbonyl-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-dien-9-yl]-2-oxoacetic acid;(1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate;methyl (2R,4S)-9-(2-ethoxy-2-oxoacetyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate?

(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;benzyl (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate;benzyl (1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate;ethyl 2-oxopent-3-ynoate;2-[(2R,4S)-7-methoxycarbonyl-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-dien-9-yl]-2-oxoacetic acid;(1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate;methyl (2R,4S)-9-(2-ethoxy-2-oxoacetyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate has a molecular weight of 1964.99 g/mol, XLogP of 4.33, 22 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;benzyl (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate;benzyl (1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate;ethyl 2-oxopent-3-ynoate;2-[(2R,4S)-7-methoxycarbonyl-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-dien-9-yl]-2-oxoacetic acid;(1S,2R,5R)-3-(2-methoxy-2-oxoacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (2R,4S)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate;methyl (2R,4S)-9-(2-ethoxy-2-oxoacetyl)-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxylate is sourced from PubChem (CID 159147105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).