(1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile

C12H19N3O — CID 11390410

IUPAC(1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC[C@@H]2C[C@@]21C#N
InChIInChI=1S/C12H19N3O/c1-3-8(2)10(14)11(16)15-5-4-9-6-12(9,15)7-13/h8-10H,3-6,14H2,1-2H3/t8-,9+,10-,12+/m0/s1
InChIKeyVFMGPTHTVPHION-MIZYBKAJSA-N
MW221.30 g/mol
LogP0.87
Rot. Bonds3

About (1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile

(1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile (PubChem CID 11390410) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is (1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile.

Molecular Properties

Compound Name(1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile
PubChem CID11390410
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name(1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC[C@@H]2C[C@@]21C#N
InChIInChI=1S/C12H19N3O/c1-3-8(2)10(14)11(16)15-5-4-9-6-12(9,15)7-13/h8-10H,3-6,14H2,1-2H3/t8-,9+,10-,12+/m0/s1
InChIKeyVFMGPTHTVPHION-MIZYBKAJSA-N
XLogP0.87
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile?
The IUPAC name of (1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile (CID 11390410) is (1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile.
What is the SMILES notation for (1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile?
The canonical SMILES for (1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile is CC[C@H](C)[C@H](N)C(=O)N1CC[C@@H]2C[C@@]21C#N.
What is the InChIKey of (1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile?
The InChIKey is VFMGPTHTVPHION-MIZYBKAJSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-8(2)10(14)11(16)15-5-4-9-6-12(9,15)7-13/h8-10H,3-6,14H2,1-2H3/t8-,9+,10-,12+/m0/s1.
What are the key properties of (1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile?
(1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile has a molecular weight of 221.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile is sourced from PubChem (CID 11390410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).