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

C12H19N3O — CID 11435981

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(C)(C)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C12H19N3O/c1-12(2,3)10(14)11(16)15-8(6-13)4-7-5-9(7)15/h7-10H,4-5,14H2,1-3H3/t7-,8+,9+,10-/m1/s1
InChIKeyJAPUIDPNCTWBOZ-XFWSIPNHSA-N
MW221.30 g/mol
LogP0.87
Rot. Bonds1

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

(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 11435981) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID11435981
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(C)(C)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C12H19N3O/c1-12(2,3)10(14)11(16)15-8(6-13)4-7-5-9(7)15/h7-10H,4-5,14H2,1-3H3/t7-,8+,9+,10-/m1/s1
InChIKeyJAPUIDPNCTWBOZ-XFWSIPNHSA-N
XLogP0.87
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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,3S,5S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 11435981) is (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CC(C)(C)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is JAPUIDPNCTWBOZ-XFWSIPNHSA-N. The full InChI is InChI=1S/C12H19N3O/c1-12(2,3)10(14)11(16)15-8(6-13)4-7-5-9(7)15/h7-10H,4-5,14H2,1-3H3/t7-,8+,9+,10-/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 221.30 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 11435981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).