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

C13H21N3O — CID 11405365

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCCC(C)(C)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C13H21N3O/c1-4-13(2,3)11(15)12(17)16-9(7-14)5-8-6-10(8)16/h8-11H,4-6,15H2,1-3H3/t8-,9+,10+,11-/m1/s1
InChIKeyAPAZYVZBHAXPLE-VPOLOUISSA-N
MW235.33 g/mol
LogP1.26
Rot. Bonds3

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

(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 11405365) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID11405365
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCCC(C)(C)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C13H21N3O/c1-4-13(2,3)11(15)12(17)16-9(7-14)5-8-6-10(8)16/h8-11H,4-6,15H2,1-3H3/t8-,9+,10+,11-/m1/s1
InChIKeyAPAZYVZBHAXPLE-VPOLOUISSA-N
XLogP1.26
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.26
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-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 11405365) is (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CCC(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-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is APAZYVZBHAXPLE-VPOLOUISSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-13(2,3)11(15)12(17)16-9(7-14)5-8-6-10(8)16/h8-11H,4-6,15H2,1-3H3/t8-,9+,10+,11-/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 235.33 g/mol, XLogP of 1.26, 3 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-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 11405365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).