N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylbutanamide

C17H26N4O2 — CID 23645915

About N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylbutanamide

N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylbutanamide (PubChem CID 23645915) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylbutanamide
• PubChem CID: 23645915
• Molecular Formula: C17H26N4O2
• Molecular Weight: 318.42 g/mol
• Exact Mass: 318.21
• IUPAC Name: N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)N[C@@H]1CN[C@H](C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)C1
• InChI: InChI=1S/C17H26N4O2/c1-17(2,3)7-15(22)20-11-6-13(19-9-11)16(23)21-12(8-18)4-10-5-14(10)21/h10-14,19H,4-7,9H2,1-3H3,(H,20,22)/t10-,11+,12+,13+,14+/m1/s1
• InChIKey: NDRBHVJNRCDZKJ-QMVSFRDZSA-N
• XLogP: 0.78
• TPSA: 85.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.42
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylbutanamide?

The IUPAC name of N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylbutanamide (CID 23645915) is N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N[C@@H]1CN[C@H](C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)C1.

What is the InChIKey of N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylbutanamide?

The InChIKey is NDRBHVJNRCDZKJ-QMVSFRDZSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-17(2,3)7-15(22)20-11-6-13(19-9-11)16(23)21-12(8-18)4-10-5-14(10)21/h10-14,19H,4-7,9H2,1-3H3,(H,20,22)/t10-,11+,12+,13+,14+/m1/s1.

What are the key properties of N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylbutanamide?

N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylbutanamide has a molecular weight of 318.42 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23645915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).