trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid

C11H10O3 — CID 899673

IUPACtrans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C11H10O3/c12-10(7-4-2-1-3-5-7)8-6-9(8)11(13)14/h1-5,8-9H,6H2,(H,13,14)/t8-,9-/m0/s1
InChIKeyLKZSGYYDOQYLNR-IUCAKERBSA-N
MW190.20 g/mol
LogP1.59
Rot. Bonds3

About trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid

trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid (PubChem CID 899673) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
PubChem CID899673
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Nametrans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C11H10O3/c12-10(7-4-2-1-3-5-7)8-6-9(8)11(13)14/h1-5,8-9H,6H2,(H,13,14)/t8-,9-/m0/s1
InChIKeyLKZSGYYDOQYLNR-IUCAKERBSA-N
XLogP1.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
(1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid
CID 101034358
4-benzoylpyrrolidine-3-carboxylic acid
CID 3573006
(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 744231
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid
CID 23458570
2-(4-cyclohexylbenzoyl)cyclopropane-1-carboxylic acid
CID 23458492
2-(1H-pyrrole-3-carbonyl)cyclopropane-1-carboxylic acid
CID 116918530
2-(thiophene-3-carbonyl)cyclopropane-1-carboxylic acid
CID 123320476
1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone
CID 102579014
2-(2-bromobenzoyl)cyclopropane-1-carboxylic acid
CID 116918592

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid (CID 899673) is trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid?
The InChIKey is LKZSGYYDOQYLNR-IUCAKERBSA-N. The full InChI is InChI=1S/C11H10O3/c12-10(7-4-2-1-3-5-7)8-6-9(8)11(13)14/h1-5,8-9H,6H2,(H,13,14)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid has a molecular weight of 190.20 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 899673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).