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

C12H18N2O — CID 58364482

IUPAC(1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(C)(C)CC(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C12H18N2O/c1-12(2,3)6-11(15)14-9(7-13)4-8-5-10(8)14/h8-10H,4-6H2,1-3H3/t8-,9?,10+/m1/s1
InChIKeyPQHKSVDTWUYDLD-FIBVVXLUSA-N
MW206.29 g/mol
LogP1.94
Rot. Bonds1

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

(1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 58364482) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID58364482
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(C)(C)CC(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C12H18N2O/c1-12(2,3)6-11(15)14-9(7-13)4-8-5-10(8)14/h8-10H,4-6H2,1-3H3/t8-,9?,10+/m1/s1
InChIKeyPQHKSVDTWUYDLD-FIBVVXLUSA-N
XLogP1.94
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 58364482) is (1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CC(C)(C)CC(=O)N1C(C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of (1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is PQHKSVDTWUYDLD-FIBVVXLUSA-N. The full InChI is InChI=1S/C12H18N2O/c1-12(2,3)6-11(15)14-9(7-13)4-8-5-10(8)14/h8-10H,4-6H2,1-3H3/t8-,9?,10+/m1/s1.
What are the key properties of (1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 206.29 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 58364482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).