[(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate

C14H17ClO2 — CID 14295383

IUPAC[(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate
SMILESO=C(CCl)O[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C14H17ClO2/c15-10-14(16)17-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13+/m0/s1
InChIKeyMBVXBOPJPQOKSX-QWHCGFSZSA-N
MW252.74 g/mol
LogP3.49
Rot. Bonds3

About [(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate

[(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate (PubChem CID 14295383) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is [(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate.

Molecular Properties

Compound Name[(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate
PubChem CID14295383
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name[(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate
SMILESO=C(CCl)O[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C14H17ClO2/c15-10-14(16)17-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13+/m0/s1
InChIKeyMBVXBOPJPQOKSX-QWHCGFSZSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate?
The IUPAC name of [(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate (CID 14295383) is [(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate.
What is the SMILES notation for [(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate?
The canonical SMILES for [(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate is O=C(CCl)O[C@@H]1CCCC[C@H]1c1ccccc1.
What is the InChIKey of [(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate?
The InChIKey is MBVXBOPJPQOKSX-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H17ClO2/c15-10-14(16)17-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13+/m0/s1.
What are the key properties of [(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate?
[(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate has a molecular weight of 252.74 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-phenylcyclohexyl] 2-chloroacetate is sourced from PubChem (CID 14295383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).