tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C37H65N3O6 — CID 161467789

About tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 161467789) has the molecular formula C37H65N3O6 and a molecular weight of 647.94 g/mol. Its IUPAC name is tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
• PubChem CID: 161467789
• Molecular Formula: C37H65N3O6
• Molecular Weight: 647.94 g/mol
• Exact Mass: 647.49
• IUPAC Name: tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N)C(C)(C)C.C[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C19H33NO3.C18H32N2O3/c1-12(18(2,3)4)16(21)20-11-13-9-8-10-14(13)15(20)17(22)23-19(5,6)7;1-17(2,3)14(19)15(21)20-10-11-8-7-9-12(11)13(20)16(22)23-18(4,5)6/h12-15H,8-11H2,1-7H3;11-14H,7-10,19H2,1-6H3/t12-,13+,14+,15+;11-,12-,13-,14+/m10/s1
• InChIKey: WCRBWLPZPSZZSP-HAPCIVEBSA-N
• XLogP: 5.97
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.94
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?

The IUPAC name of tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 161467789) is tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

What is the SMILES notation for tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?

The canonical SMILES for tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N)C(C)(C)C.C[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?

The InChIKey is WCRBWLPZPSZZSP-HAPCIVEBSA-N. The full InChI is InChI=1S/C19H33NO3.C18H32N2O3/c1-12(18(2,3)4)16(21)20-11-13-9-8-10-14(13)15(20)17(22)23-19(5,6)7;1-17(2,3)14(19)15(21)20-10-11-8-7-9-12(11)13(20)16(22)23-18(4,5)6/h12-15H,8-11H2,1-7H3;11-14H,7-10,19H2,1-6H3/t12-,13+,14+,15+;11-,12-,13-,14+/m10/s1.

What are the key properties of tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?

tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 647.94 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 161467789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).