[(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate

C15H19ClO2 — CID 6543196

IUPAC[(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)[C@@H]1CCCC[C@H]1Cl
InChIInChI=1S/C15H19ClO2/c1-11(17)18-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)16/h2-4,7-8,13-15H,5-6,9-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeyYPWUVWVUPDICLE-KFWWJZLASA-N
MW266.77 g/mol
LogP4.09
Rot. Bonds3

About [(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate

[(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate (PubChem CID 6543196) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is [(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate.

Molecular Properties

Compound Name[(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate
PubChem CID6543196
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name[(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)[C@@H]1CCCC[C@H]1Cl
InChIInChI=1S/C15H19ClO2/c1-11(17)18-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)16/h2-4,7-8,13-15H,5-6,9-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeyYPWUVWVUPDICLE-KFWWJZLASA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(R)-[(1R,2S)-2-chlorocyclohexyl]-phenylmethyl] acetate
CID 11879476
[phenyl-(2-phenylcyclopropyl)methyl] acetate
CID 13252851
[(S)-phenyl-[(2S)-piperidin-2-yl]methyl] acetate;hydrochloride
CID 71573118
[(2-acetylcyclohexyl)-phenylmethyl] carbamate
CID 151696114
[(S)-[(1R,2S)-2-[(2S)-1,2-dihydroxypropan-2-yl]cyclopropyl]-phenylmethyl] acetate
CID 11807544
[cyclopropyl-(4-phenylphenyl)methyl] acetate
CID 540182
[5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate
CID 58993118
[(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate
CID 10802419
[(4-bromophenyl)-cyclohexylmethyl] acetate
CID 22503006
[(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate
CID 101414867
[2-[acetyl(cyclohexyl)amino]-1-phenylethyl] acetate
CID 4079034
3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione
CID 131214336

Frequently Asked Questions

What is the IUPAC name of [(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate?
The IUPAC name of [(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate (CID 6543196) is [(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate.
What is the SMILES notation for [(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate?
The canonical SMILES for [(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate is CC(=O)O[C@@H](c1ccccc1)[C@@H]1CCCC[C@H]1Cl.
What is the InChIKey of [(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate?
The InChIKey is YPWUVWVUPDICLE-KFWWJZLASA-N. The full InChI is InChI=1S/C15H19ClO2/c1-11(17)18-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)16/h2-4,7-8,13-15H,5-6,9-10H2,1H3/t13-,14-,15+/m1/s1.
What are the key properties of [(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate?
[(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate has a molecular weight of 266.77 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate is sourced from PubChem (CID 6543196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).