[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate

C12H12O3 — CID 176887724

IUPAC[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
SMILESC[C@@H]1C(=O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-8-10(13)7-11(8)15-12(14)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3/t8-,11+/m1/s1
InChIKeyRQBSVFLRQVURHD-KCJUWKMLSA-N
MW204.23 g/mol
LogP1.82
Rot. Bonds2

About [(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate

[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate (PubChem CID 176887724) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is [(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate.

Molecular Properties

Compound Name[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
PubChem CID176887724
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
SMILESC[C@@H]1C(=O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-8-10(13)7-11(8)15-12(14)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3/t8-,11+/m1/s1
InChIKeyRQBSVFLRQVURHD-KCJUWKMLSA-N
XLogP1.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

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Related Compounds

[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate
CID 129392345
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
6-benzoyloxycyclohex-3-ene-1-carboxylic acid
CID 14484452
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
(4-methoxycyclohexyl) benzoate
CID 101493670
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(3R)-1-hydroxy-2,5-dioxopyrrolidin-3-yl] benzoate
CID 163747138
[(2S,3R,4S,6S)-3-benzoyloxy-6-hydroxy-2-methyloxan-4-yl] benzoate
CID 10383621
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate?
The IUPAC name of [(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate (CID 176887724) is [(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate.
What is the SMILES notation for [(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate?
The canonical SMILES for [(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate is C[C@@H]1C(=O)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate?
The InChIKey is RQBSVFLRQVURHD-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H12O3/c1-8-10(13)7-11(8)15-12(14)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3/t8-,11+/m1/s1.
What are the key properties of [(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate?
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate has a molecular weight of 204.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate is sourced from PubChem (CID 176887724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).