cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid

C16H20O4 — CID 158241245

IUPACcis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
SMILESO=C(C[C@H]1CCC[C@@H](C(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C16H20O4/c17-15(20-11-12-5-2-1-3-6-12)10-13-7-4-8-14(9-13)16(18)19/h1-3,5-6,13-14H,4,7-11H2,(H,18,19)/t13-,14+/m0/s1
InChIKeyYTALYFRJTMOQLA-UONOGXRCSA-N
MW276.33 g/mol
LogP3.01
Rot. Bonds5

About cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid (PubChem CID 158241245) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
PubChem CID158241245
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namecis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
SMILESO=C(C[C@H]1CCC[C@@H](C(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C16H20O4/c17-15(20-11-12-5-2-1-3-6-12)10-13-7-4-8-14(9-13)16(18)19/h1-3,5-6,13-14H,4,7-11H2,(H,18,19)/t13-,14+/m0/s1
InChIKeyYTALYFRJTMOQLA-UONOGXRCSA-N
XLogP3.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate
CID 158241246
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
3-phenacylcyclohexane-1-carboxylic acid
CID 53436258
benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate
CID 158443527
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
CID 174482576
3-[2-(2-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53436283
6-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 174647596
benzyl 2-(2-pyrrolidin-1-ylcyclobutyl)acetate
CID 58062979
4-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 174621370

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid (CID 158241245) is cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid is O=C(C[C@H]1CCC[C@@H](C(=O)O)C1)OCc1ccccc1.
What is the InChIKey of cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid?
The InChIKey is YTALYFRJTMOQLA-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20O4/c17-15(20-11-12-5-2-1-3-6-12)10-13-7-4-8-14(9-13)16(18)19/h1-3,5-6,13-14H,4,7-11H2,(H,18,19)/t13-,14+/m0/s1.
What are the key properties of cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158241245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).