methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate

C12H13ClO3 — CID 91654464

IUPACmethyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(O)(c2cccc(Cl)c2)C1
InChIInChI=1S/C12H13ClO3/c1-16-11(14)8-6-12(15,7-8)9-3-2-4-10(13)5-9/h2-5,8,15H,6-7H2,1H3
InChIKeyYLNSILSMJPPFDY-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.11
Rot. Bonds2

About methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate

methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate (PubChem CID 91654464) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
PubChem CID91654464
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(O)(c2cccc(Cl)c2)C1
InChIInChI=1S/C12H13ClO3/c1-16-11(14)8-6-12(15,7-8)9-3-2-4-10(13)5-9/h2-5,8,15H,6-7H2,1H3
InChIKeyYLNSILSMJPPFDY-UHFFFAOYSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Chlorophenyl)-3-methylbutanoic acid
CID 12873600
(2S)-2-(3-Chlorophenyl)propanoic acid
CID 11074079
Ethyl 3-(4-chlorophenyl)-3-hydroxybutanoate
CID 89439
2-(3-Chlorophenyl)propanoic acid
CID 13109535
3-Hydroxy-3-phenylcyclobutane-1-carboxylic acid
CID 71464334
Benzenepropanoic acid, 3-chloro-4-cyclohexyl-beta-hydroxy-beta-methyl-
CID 64859
(2R)-2-(3-chlorophenyl)propanoic acid
CID 28268236
2-(3-Chlorophenyl)butanoic acid
CID 53447123
3-(4-Chlorophenyl)-4-hydroxybutyric acid
CID 133296
2-(3-Chlorophenyl)-2-hydroxybutanoic acid
CID 61238172
Rac-(1s,3s)-3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylic acid
CID 80502464
3-(3-Chlorophenyl)cyclobutanecarboxylic acid
CID 84079452

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate (CID 91654464) is methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate is COC(=O)C1CC(O)(c2cccc(Cl)c2)C1.
What is the InChIKey of methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
The InChIKey is YLNSILSMJPPFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-16-11(14)8-6-12(15,7-8)9-3-2-4-10(13)5-9/h2-5,8,15H,6-7H2,1H3.
What are the key properties of methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate has a molecular weight of 240.69 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate is sourced from PubChem (CID 91654464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).