(1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile

C15H23NO — CID 101193333

IUPAC(1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile
SMILESCC1(C)CC(=O)[C@H]2[C@@H](C1)C[C@]2(C#N)C(C)(C)C
InChIInChI=1S/C15H23NO/c1-13(2,3)15(9-16)7-10-6-14(4,5)8-11(17)12(10)15/h10,12H,6-8H2,1-5H3/t10-,12+,15+/m0/s1
InChIKeyYBPPAMAZURNTHA-JVLSTEMRSA-N
MW233.35 g/mol
LogP3.57
Rot. Bonds

About (1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile

(1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile (PubChem CID 101193333) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is (1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile.

Molecular Properties

Compound Name(1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile
PubChem CID101193333
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name(1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile
SMILESCC1(C)CC(=O)[C@H]2[C@@H](C1)C[C@]2(C#N)C(C)(C)C
InChIInChI=1S/C15H23NO/c1-13(2,3)15(9-16)7-10-6-14(4,5)8-11(17)12(10)15/h10,12H,6-8H2,1-5H3/t10-,12+,15+/m0/s1
InChIKeyYBPPAMAZURNTHA-JVLSTEMRSA-N
XLogP3.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile with MolForge

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Related Compounds

(1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
CID 101193344
(1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
CID 102070559
3-(2,2-dimethylpropyl)-1-methylcyclobutane-1-carbonitrile
CID 139409211
(7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile
CID 135004904
3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one
CID 101062057
(1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one
CID 124935588
4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium
CID 170919696
2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione
CID 13180969
(1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile
CID 102084873
(5-acetyl-4-cyano-3-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 138459908
2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione
CID 12664449
4,4-dimethyl-2-phenylcyclopentan-1-one
CID 11106110

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile?
The IUPAC name of (1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile (CID 101193333) is (1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile.
What is the SMILES notation for (1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile?
The canonical SMILES for (1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile is CC1(C)CC(=O)[C@H]2[C@@H](C1)C[C@]2(C#N)C(C)(C)C.
What is the InChIKey of (1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile?
The InChIKey is YBPPAMAZURNTHA-JVLSTEMRSA-N. The full InChI is InChI=1S/C15H23NO/c1-13(2,3)15(9-16)7-10-6-14(4,5)8-11(17)12(10)15/h10,12H,6-8H2,1-5H3/t10-,12+,15+/m0/s1.
What are the key properties of (1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile?
(1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile has a molecular weight of 233.35 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R)-7-tert-butyl-3,3-dimethyl-5-oxobicyclo[4.2.0]octane-7-carbonitrile is sourced from PubChem (CID 101193333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).