ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate

C13H15ClO2 — CID 170693953

IUPACethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C13H15ClO2/c1-3-16-13(15)12-8(2)11(12)9-5-4-6-10(14)7-9/h4-8,11-12H,3H2,1-2H3/t8-,11-,12+/m0/s1
InChIKeyDBMLAEVUKBFSKL-KPXOXKRLSA-N
MW238.71 g/mol
LogP3.25
Rot. Bonds3

About ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate

ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate (PubChem CID 170693953) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate
PubChem CID170693953
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Nameethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C13H15ClO2/c1-3-16-13(15)12-8(2)11(12)9-5-4-6-10(14)7-9/h4-8,11-12H,3H2,1-2H3/t8-,11-,12+/m0/s1
InChIKeyDBMLAEVUKBFSKL-KPXOXKRLSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate
CID 86721170
ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate
CID 86721177
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69427733
ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 129452952
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
ethyl 3-(3-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360299
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
ethyl 2-[[3-(3-chlorophenyl)cyclobutyl]amino]acetate
CID 54921027
ethyl 2-[[3-(3-chlorophenyl)cyclobutyl]amino]propanoate
CID 61498206
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate (CID 170693953) is ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@@H](C)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate?
The InChIKey is DBMLAEVUKBFSKL-KPXOXKRLSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-3-16-13(15)12-8(2)11(12)9-5-4-6-10(14)7-9/h4-8,11-12H,3H2,1-2H3/t8-,11-,12+/m0/s1.
What are the key properties of ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate?
ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate has a molecular weight of 238.71 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 170693953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).