(1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile

C12H18N2O — CID 164673366

IUPAC(1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile
SMILESCC(C)(C)N1C[C@H]2C(C)(C)[C@@]2(C#N)C1=O
InChIInChI=1S/C12H18N2O/c1-10(2,3)14-6-8-11(4,5)12(8,7-13)9(14)15/h8H,6H2,1-5H3/t8-,12+/m0/s1
InChIKeyQRQXDEGNVYBDHT-QPUJVOFHSA-N
MW206.29 g/mol
LogP1.79
Rot. Bonds

About (1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile

(1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile (PubChem CID 164673366) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile.

Molecular Properties

Compound Name(1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile
PubChem CID164673366
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile
SMILESCC(C)(C)N1C[C@H]2C(C)(C)[C@@]2(C#N)C1=O
InChIInChI=1S/C12H18N2O/c1-10(2,3)14-6-8-11(4,5)12(8,7-13)9(14)15/h8H,6H2,1-5H3/t8-,12+/m0/s1
InChIKeyQRQXDEGNVYBDHT-QPUJVOFHSA-N
XLogP1.79
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile?
The IUPAC name of (1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile (CID 164673366) is (1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile.
What is the SMILES notation for (1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile?
The canonical SMILES for (1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile is CC(C)(C)N1C[C@H]2C(C)(C)[C@@]2(C#N)C1=O.
What is the InChIKey of (1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile?
The InChIKey is QRQXDEGNVYBDHT-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H18N2O/c1-10(2,3)14-6-8-11(4,5)12(8,7-13)9(14)15/h8H,6H2,1-5H3/t8-,12+/m0/s1.
What are the key properties of (1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile?
(1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile has a molecular weight of 206.29 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile is sourced from PubChem (CID 164673366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).