benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate

C17H22O3 — CID 158241246

IUPACbenzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate
SMILESCC(=O)[C@@H]1CCC[C@H](CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H22O3/c1-13(18)16-9-5-8-15(10-16)11-17(19)20-12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-12H2,1H3/t15-,16+/m0/s1
InChIKeyROTGWLDDFHPKSO-JKSUJKDBSA-N
MW274.36 g/mol
LogP3.52
Rot. Bonds5

About benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate

benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate (PubChem CID 158241246) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate
PubChem CID158241246
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Namebenzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate
SMILESCC(=O)[C@@H]1CCC[C@H](CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H22O3/c1-13(18)16-9-5-8-15(10-16)11-17(19)20-12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-12H2,1H3/t15-,16+/m0/s1
InChIKeyROTGWLDDFHPKSO-JKSUJKDBSA-N
XLogP3.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
CID 158241245
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
CID 174482576
benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate
CID 158443527
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
1-[(1R,3R)-3-benzylcyclopentyl]ethanone
CID 159558232
benzyl 2-(2-oxocyclobutyl)acetate
CID 58062904
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate?
The IUPAC name of benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate (CID 158241246) is benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate.
What is the SMILES notation for benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate?
The canonical SMILES for benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate is CC(=O)[C@@H]1CCC[C@H](CC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate?
The InChIKey is ROTGWLDDFHPKSO-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H22O3/c1-13(18)16-9-5-8-15(10-16)11-17(19)20-12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate?
benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate has a molecular weight of 274.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate is sourced from PubChem (CID 158241246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).