ethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate

C13H15ClO2 — CID 155934423

IUPACethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C[C@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-3-16-12(15)11-8-13(11,2)9-4-6-10(14)7-5-9/h4-7,11H,3,8H2,1-2H3/t11?,13-/m1/s1
InChIKeyBQMXDNWMHCIESD-GLGOKHISSA-N
MW238.71 g/mol
LogP3.18
Rot. Bonds3

About ethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate

ethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate (PubChem CID 155934423) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is ethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate
PubChem CID155934423
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Nameethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C[C@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-3-16-12(15)11-8-13(11,2)9-4-6-10(14)7-5-9/h4-7,11H,3,8H2,1-2H3/t11?,13-/m1/s1
InChIKeyBQMXDNWMHCIESD-GLGOKHISSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate (CID 155934423) is ethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate is CCOC(=O)C1C[C@]1(C)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate?
The InChIKey is BQMXDNWMHCIESD-GLGOKHISSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-3-16-12(15)11-8-13(11,2)9-4-6-10(14)7-5-9/h4-7,11H,3,8H2,1-2H3/t11?,13-/m1/s1.
What are the key properties of ethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate?
ethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate has a molecular weight of 238.71 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-chlorophenyl)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 155934423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).