(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C19H30N4O2 — CID 66896083

About (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 66896083) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

• Compound Name: (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• PubChem CID: 66896083
• Molecular Formula: C19H30N4O2
• Molecular Weight: 346.48 g/mol
• Exact Mass: 346.24
• IUPAC Name: (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• SMILES: CC(C)(C)CC(=O)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1
• InChI: InChI=1S/C19H30N4O2/c1-19(2,3)10-16(24)22-6-4-12(5-7-22)17(21)18(25)23-14(11-20)8-13-9-15(13)23/h12-15,17H,4-10,21H2,1-3H3/t13-,14+,15+,17+/m1/s1
• InChIKey: GPFKRRYSDWZMST-AESZEHBQSA-N
• XLogP: 1.50
• TPSA: 90.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.48
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 66896083) is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CC(C)(C)CC(=O)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1.

What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The InChIKey is GPFKRRYSDWZMST-AESZEHBQSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-19(2,3)10-16(24)22-6-4-12(5-7-22)17(21)18(25)23-14(11-20)8-13-9-15(13)23/h12-15,17H,4-10,21H2,1-3H3/t13-,14+,15+,17+/m1/s1.

What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 346.48 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 66896083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).