(3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid

C17H22O3 — CID 7056707

IUPAC(3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid
SMILESCC(C)(C(=O)O)[C@H](c1ccccc1)[C@H]1CCCCC1=O
InChIInChI=1S/C17H22O3/c1-17(2,16(19)20)15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)18/h3-5,8-9,13,15H,6-7,10-11H2,1-2H3,(H,19,20)/t13-,15+/m0/s1
InChIKeyAJVFOGGGBHLTOF-DZGCQCFKSA-N
MW274.36 g/mol
LogP3.64
Rot. Bonds4

About (3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid

(3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid (PubChem CID 7056707) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid
PubChem CID7056707
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid
SMILESCC(C)(C(=O)O)[C@H](c1ccccc1)[C@H]1CCCCC1=O
InChIInChI=1S/C17H22O3/c1-17(2,16(19)20)15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)18/h3-5,8-9,13,15H,6-7,10-11H2,1-2H3,(H,19,20)/t13-,15+/m0/s1
InChIKeyAJVFOGGGBHLTOF-DZGCQCFKSA-N
XLogP3.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-oxocyclohexyl)-2-phenylacetic acid
CID 13284199
(2R)-2-[(1S)-1-phenylethyl]cyclohexan-1-one
CID 134922507
(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclohexan-1-one
CID 7038954
(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
CID 12754674
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
CID 102034821
(2S)-2-[(R)-anilino(phenyl)methyl]cyclohexan-1-one
CID 948246
(2S)-2-[(R)-methoxy(phenyl)methyl]cyclopentan-1-one
CID 101013744
(2R)-2-[(S)-anilino(phenyl)methyl]cycloheptan-1-one
CID 101375640
2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile
CID 122372610
(2R)-2-[(1R)-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 867578
(2S)-2-[(1R)-2,2,2-trifluoro-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]ethyl]cyclohexan-1-one
CID 11695359
(2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one
CID 56839839

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid?
The IUPAC name of (3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid (CID 7056707) is (3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid is CC(C)(C(=O)O)[C@H](c1ccccc1)[C@H]1CCCCC1=O.
What is the InChIKey of (3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid?
The InChIKey is AJVFOGGGBHLTOF-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H22O3/c1-17(2,16(19)20)15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)18/h3-5,8-9,13,15H,6-7,10-11H2,1-2H3,(H,19,20)/t13-,15+/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid?
(3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-[(1R)-2-oxocyclohexyl]-3-phenylpropanoic acid is sourced from PubChem (CID 7056707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).