(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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Related Compounds

(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
CID 59858135
CID 59858135
N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]formamide
CID 176864115
(1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 176757759
(1S,3S,5S)-2-[(2S)-2-aminopropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 170354568
2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 21339046
(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethyl-5-hydroxyhex-5-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 138749481
tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate
CID 11349039
(2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile
CID 70445564
(1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 147249657
(1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71568805
2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 161004575

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).