1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid

C12H12O4 — CID 174589063

IUPAC1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
SMILESO=C(OCC1(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C12H12O4/c13-10(9-4-2-1-3-5-9)16-8-12(6-7-12)11(14)15/h1-5H,6-8H2,(H,14,15)
InChIKeyKOTFRJKSTLITHH-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.71
Rot. Bonds4

About 1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid

1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid (PubChem CID 174589063) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
PubChem CID174589063
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
SMILESO=C(OCC1(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C12H12O4/c13-10(9-4-2-1-3-5-9)16-8-12(6-7-12)11(14)15/h1-5H,6-8H2,(H,14,15)
InChIKeyKOTFRJKSTLITHH-UHFFFAOYSA-N
XLogP1.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-methylcyclopropyl)methyl benzoate
CID 10465127
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
(7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate
CID 102224500
[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
CID 59792406
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311
2-benzoyloxyethyl benzoate;ethene
CID 67969171
potassium hydroxymethyl benzoate
CID 22993318
4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid
CID 129116027
[(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 155905212
(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
CID 163980482
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507

Frequently Asked Questions

What is the IUPAC name of 1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid (CID 174589063) is 1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid is O=C(OCC1(C(=O)O)CC1)c1ccccc1.
What is the InChIKey of 1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid?
The InChIKey is KOTFRJKSTLITHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c13-10(9-4-2-1-3-5-9)16-8-12(6-7-12)11(14)15/h1-5H,6-8H2,(H,14,15).
What are the key properties of 1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid?
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 174589063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).