methyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate

C13H15ClO3 — CID 11118636

IUPACmethyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate
SMILESCOC(=O)[C@@H](c1ccc(Cl)cc1)[C@H]1CCCO1
InChIInChI=1S/C13H15ClO3/c1-16-13(15)12(11-3-2-8-17-11)9-4-6-10(14)7-5-9/h4-7,11-12H,2-3,8H2,1H3/t11-,12+/m1/s1
InChIKeyVBFADWUWJUDPFG-NEPJUHHUSA-N
MW254.71 g/mol
LogP2.78
Rot. Bonds3

About methyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate

methyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate (PubChem CID 11118636) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is methyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate
PubChem CID11118636
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Namemethyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate
SMILESCOC(=O)[C@@H](c1ccc(Cl)cc1)[C@H]1CCCO1
InChIInChI=1S/C13H15ClO3/c1-16-13(15)12(11-3-2-8-17-11)9-4-6-10(14)7-5-9/h4-7,11-12H,2-3,8H2,1H3/t11-,12+/m1/s1
InChIKeyVBFADWUWJUDPFG-NEPJUHHUSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate?
The IUPAC name of methyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate (CID 11118636) is methyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate is COC(=O)[C@@H](c1ccc(Cl)cc1)[C@H]1CCCO1.
What is the InChIKey of methyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate?
The InChIKey is VBFADWUWJUDPFG-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-16-13(15)12(11-3-2-8-17-11)9-4-6-10(14)7-5-9/h4-7,11-12H,2-3,8H2,1H3/t11-,12+/m1/s1.
What are the key properties of methyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate?
methyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate has a molecular weight of 254.71 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate is sourced from PubChem (CID 11118636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).