[(1R)-1-cyclopropyl-2-oxoethyl] benzoate

C12H12O3 — CID 125472330

IUPAC[(1R)-1-cyclopropyl-2-oxoethyl] benzoate
SMILESO=C[C@H](OC(=O)c1ccccc1)C1CC1
InChIInChI=1S/C12H12O3/c13-8-11(9-6-7-9)15-12(14)10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2/t11-/m0/s1
InChIKeySBLIETSTXOJLLI-NSHDSACASA-N
MW204.23 g/mol
LogP1.82
Rot. Bonds4

About [(1R)-1-cyclopropyl-2-oxoethyl] benzoate

[(1R)-1-cyclopropyl-2-oxoethyl] benzoate (PubChem CID 125472330) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is [(1R)-1-cyclopropyl-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-cyclopropyl-2-oxoethyl] benzoate
PubChem CID125472330
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name[(1R)-1-cyclopropyl-2-oxoethyl] benzoate
SMILESO=C[C@H](OC(=O)c1ccccc1)C1CC1
InChIInChI=1S/C12H12O3/c13-8-11(9-6-7-9)15-12(14)10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2/t11-/m0/s1
InChIKeySBLIETSTXOJLLI-NSHDSACASA-N
XLogP1.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate
CID 11064283
(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
CID 54253557
(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
CID 174516706
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
1-formamidoethyl benzoate
CID 175311780
[2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate
CID 67588936
(2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid
CID 26476592

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclopropyl-2-oxoethyl] benzoate?
The IUPAC name of [(1R)-1-cyclopropyl-2-oxoethyl] benzoate (CID 125472330) is [(1R)-1-cyclopropyl-2-oxoethyl] benzoate.
What is the SMILES notation for [(1R)-1-cyclopropyl-2-oxoethyl] benzoate?
The canonical SMILES for [(1R)-1-cyclopropyl-2-oxoethyl] benzoate is O=C[C@H](OC(=O)c1ccccc1)C1CC1.
What is the InChIKey of [(1R)-1-cyclopropyl-2-oxoethyl] benzoate?
The InChIKey is SBLIETSTXOJLLI-NSHDSACASA-N. The full InChI is InChI=1S/C12H12O3/c13-8-11(9-6-7-9)15-12(14)10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2/t11-/m0/s1.
What are the key properties of [(1R)-1-cyclopropyl-2-oxoethyl] benzoate?
[(1R)-1-cyclopropyl-2-oxoethyl] benzoate has a molecular weight of 204.23 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclopropyl-2-oxoethyl] benzoate is sourced from PubChem (CID 125472330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).