ethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate

C13H15ClO3 — CID 167287354

IUPACethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(CO)c(Cl)c1
InChIInChI=1S/C13H15ClO3/c1-2-17-13(16)11-6-10(11)8-3-4-9(7-15)12(14)5-8/h3-5,10-11,15H,2,6-7H2,1H3
InChIKeyPPTOIIBZIVCQNU-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.50
Rot. Bonds4

About ethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate

ethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 167287354) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID167287354
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nameethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(CO)c(Cl)c1
InChIInChI=1S/C13H15ClO3/c1-2-17-13(16)11-6-10(11)8-3-4-9(7-15)12(14)5-8/h3-5,10-11,15H,2,6-7H2,1H3
InChIKeyPPTOIIBZIVCQNU-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-ethyl (1S,2R)-2-naphthalen-2-ylcyclopropane-1-carboxylate
CID 15758689
ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate
CID 165133313
ethyl 2-(4-methyl-3-methylsulfonylphenyl)cyclopropane-1-carboxylate
CID 164906873
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
trans-ethyl (1S,2S)-2-(4-ethenylphenyl)cyclopropane-1-carboxylate
CID 101266257
ethyl 2-(4-cyclohexylphenyl)cyclopropane-1-carboxylate
CID 70420444
trans-ethyl (1R,2R)-2-(2-fluoro-4-pyridinyl)cyclopropane-1-carboxylate
CID 90220502
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate
CID 124561675

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate (CID 167287354) is ethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1c1ccc(CO)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is PPTOIIBZIVCQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-2-17-13(16)11-6-10(11)8-3-4-9(7-15)12(14)5-8/h3-5,10-11,15H,2,6-7H2,1H3.
What are the key properties of ethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate?
ethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 254.71 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 167287354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).