1-benzylcyclopropane-1-carboxylic acid

C11H12O2 — CID 562561

IUPAC1-benzylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)CC1
InChIInChI=1S/C11H12O2/c12-10(13)11(6-7-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
InChIKeyPRZXHBOMTVGLPB-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.09
Rot. Bonds3

About 1-benzylcyclopropane-1-carboxylic acid

1-benzylcyclopropane-1-carboxylic acid (PubChem CID 562561) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-benzylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-benzylcyclopropane-1-carboxylic acid
PubChem CID562561
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name1-benzylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)CC1
InChIInChI=1S/C11H12O2/c12-10(13)11(6-7-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
InChIKeyPRZXHBOMTVGLPB-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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4-benzyl-1-(2-phenylethyl)piperidine-4-carboxylic acid
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(3S)-1,3-dibenzylpyrrolidine-3-carboxylic acid
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ethyl 1-benzylcyclopropane-1-carboxylate
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4-benzyl-1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid
CID 22240872
1-(4-phenylbutyl)cyclopropane-1-carboxylic acid
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1-(thiophen-3-ylmethyl)cyclopropane-1-carboxylic acid
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1-[(3-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
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1-[(4-butan-2-ylphenyl)methyl]cyclopropane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-benzylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-benzylcyclopropane-1-carboxylic acid (CID 562561) is 1-benzylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-benzylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-benzylcyclopropane-1-carboxylic acid is O=C(O)C1(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylcyclopropane-1-carboxylic acid?
The InChIKey is PRZXHBOMTVGLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-10(13)11(6-7-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13).
What are the key properties of 1-benzylcyclopropane-1-carboxylic acid?
1-benzylcyclopropane-1-carboxylic acid has a molecular weight of 176.22 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 562561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).