(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride

C71H108ClN17O14 — CID 160745957

About (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride

(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride (PubChem CID 160745957) has the molecular formula C71H108ClN17O14 and a molecular weight of 1459.20 g/mol. Its IUPAC name is (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride
• PubChem CID: 160745957
• Molecular Formula: C71H108ClN17O14
• Molecular Weight: 1459.20 g/mol
• Exact Mass: 1457.80
• IUPAC Name: (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride
• SMILES: COC(=O)N1C[C@H]2CC(=O)C[C@H]2C1.COC(=O)N1C[C@H]2CC(NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.COC(=O)N1C[C@H]2CC(NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.COC(=O)N1C[C@H]2CC(NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl.O=C1C[C@H]2CNC[C@H]2C1.[C-]#[N+][C@@H]1CCCN1C(=O)CN
• InChI: InChI=1S/3C16H24N4O3.C9H13NO3.C7H11N3O.C7H11NO.ClH/c3*1-23-16(22)19-9-11-5-13(6-12(11)10-19)18-8-15(21)20-4-2-3-14(20)7-17;1-13-9(12)10-4-6-2-8(11)3-7(6)5-10;1-9-6-3-2-4-10(6)7(11)5-8;9-7-1-5-3-8-4-6(5)2-7;/h3*11-14,18H,2-6,8-10H2,1H3;6-7H,2-5H2,1H3;6H,2-5,8H2;5-6,8H,1-4H2;1H/t3*11-,12+,13?,14-;6-,7+;6-;5-,6+;/m000.0../s1
• InChIKey: NSMAZIPPQPSYQI-LOKXVVBRSA-N
• XLogP: 2.79
• TPSA: 383.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1459.20
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride?

The IUPAC name of (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride (CID 160745957) is (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride.

What is the SMILES notation for (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride?

The canonical SMILES for (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride is COC(=O)N1C[C@H]2CC(=O)C[C@H]2C1.COC(=O)N1C[C@H]2CC(NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.COC(=O)N1C[C@H]2CC(NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.COC(=O)N1C[C@H]2CC(NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl.O=C1C[C@H]2CNC[C@H]2C1.[C-]#[N+][C@@H]1CCCN1C(=O)CN.

What is the InChIKey of (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride?

The InChIKey is NSMAZIPPQPSYQI-LOKXVVBRSA-N. The full InChI is InChI=1S/3C16H24N4O3.C9H13NO3.C7H11N3O.C7H11NO.ClH/c3*1-23-16(22)19-9-11-5-13(6-12(11)10-19)18-8-15(21)20-4-2-3-14(20)7-17;1-13-9(12)10-4-6-2-8(11)3-7(6)5-10;1-9-6-3-2-4-10(6)7(11)5-8;9-7-1-5-3-8-4-6(5)2-7;/h3*11-14,18H,2-6,8-10H2,1H3;6-7H,2-5H2,1H3;6H,2-5,8H2;5-6,8H,1-4H2;1H/t3*11-,12+,13?,14-;6-,7+;6-;5-,6+;/m000.0../s1.

What are the key properties of (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride?

(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride has a molecular weight of 1459.20 g/mol, XLogP of 2.79, 10 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;2-amino-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone;tris(methyl (3aS,6aR)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate);methyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 160745957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).