(1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C10H14N2O — CID 176757759

IUPAC(1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(C)C(=O)N1[C@@H]2C[C@@H]2C[C@@H]1C#N
InChIInChI=1S/C10H14N2O/c1-6(2)10(13)12-8(5-11)3-7-4-9(7)12/h6-9H,3-4H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyUSLXMJFELNGVBA-DJLDLDEBSA-N
MW178.23 g/mol
LogP1.16
Rot. Bonds1

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

(1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 176757759) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is (1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID176757759
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name(1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(C)C(=O)N1[C@@H]2C[C@@H]2C[C@@H]1C#N
InChIInChI=1S/C10H14N2O/c1-6(2)10(13)12-8(5-11)3-7-4-9(7)12/h6-9H,3-4H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyUSLXMJFELNGVBA-DJLDLDEBSA-N
XLogP1.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3S,5S)-2-[(2S)-2-aminopropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 170354568
CID 59858135
CID 59858135
(1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71568805
(1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 58364482
2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 21339046
2-[2-amino-2-(1-prop-1-en-2-ylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 21339034
(5S)-2-[2-amino-2-(1-prop-1-en-2-ylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 147395529
(3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70799618
(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethyl-5-hydroxyhex-5-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 138749481
(1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70812237
(1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 147249657
(2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 176757621

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 176757759) is (1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CC(C)C(=O)N1[C@@H]2C[C@@H]2C[C@@H]1C#N.
What is the InChIKey of (1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is USLXMJFELNGVBA-DJLDLDEBSA-N. The full InChI is InChI=1S/C10H14N2O/c1-6(2)10(13)12-8(5-11)3-7-4-9(7)12/h6-9H,3-4H2,1-2H3/t7-,8+,9+/m0/s1.
What are the key properties of (1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 178.23 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 176757759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).