1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one

C14H16O2 — CID 11790611

IUPAC1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one
SMILESCC(=O)C[C@H]1[C@@H](C)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C14H16O2/c1-9(15)8-12-10(2)13(12)14(16)11-6-4-3-5-7-11/h3-7,10,12-13H,8H2,1-2H3/t10-,12+,13+/m1/s1
InChIKeyQEQIMYWRSWLSIQ-WXHSDQCUSA-N
MW216.28 g/mol
LogP2.73
Rot. Bonds4

About 1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one

1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one (PubChem CID 11790611) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one.

Molecular Properties

Compound Name1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one
PubChem CID11790611
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one
SMILESCC(=O)C[C@H]1[C@@H](C)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C14H16O2/c1-9(15)8-12-10(2)13(12)14(16)11-6-4-3-5-7-11/h3-7,10,12-13H,8H2,1-2H3/t10-,12+,13+/m1/s1
InChIKeyQEQIMYWRSWLSIQ-WXHSDQCUSA-N
XLogP2.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-phenylmethanone
CID 23243414
tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate
CID 101156161
(1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde
CID 134999793
[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone
CID 73293861
2-(2-benzoyl-3-phenylcyclopropyl)acetyl chloride
CID 72801553
[(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone
CID 131860529
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
1-[(1S,2R,3R)-3-benzoyl-2-methylcyclopentyl]ethanone
CID 102181829
1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone
CID 102579014
1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate
CID 11079759
(2,4-dihydroxyoxolan-3-yl)-phenylmethanone
CID 174518097
[(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone
CID 10866861

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one?
The IUPAC name of 1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one (CID 11790611) is 1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one.
What is the SMILES notation for 1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one?
The canonical SMILES for 1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one is CC(=O)C[C@H]1[C@@H](C)[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of 1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one?
The InChIKey is QEQIMYWRSWLSIQ-WXHSDQCUSA-N. The full InChI is InChI=1S/C14H16O2/c1-9(15)8-12-10(2)13(12)14(16)11-6-4-3-5-7-11/h3-7,10,12-13H,8H2,1-2H3/t10-,12+,13+/m1/s1.
What are the key properties of 1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one?
1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one has a molecular weight of 216.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one is sourced from PubChem (CID 11790611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).