benzyl (1S)-2-oxocyclohexane-1-carboxylate

C14H16O3 — CID 69403132

IUPACbenzyl (1S)-2-oxocyclohexane-1-carboxylate
SMILESO=C1CCCC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C14H16O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2/t12-/m0/s1
InChIKeyUZOGMVJYLSQKCU-LBPRGKRZSA-N
MW232.28 g/mol
LogP2.49
Rot. Bonds3

About benzyl (1S)-2-oxocyclohexane-1-carboxylate

benzyl (1S)-2-oxocyclohexane-1-carboxylate (PubChem CID 69403132) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is benzyl (1S)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S)-2-oxocyclohexane-1-carboxylate
PubChem CID69403132
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namebenzyl (1S)-2-oxocyclohexane-1-carboxylate
SMILESO=C1CCCC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C14H16O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2/t12-/m0/s1
InChIKeyUZOGMVJYLSQKCU-LBPRGKRZSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate
CID 71431336
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
2-benzoylcyclotridecan-1-one
CID 101422484
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868

Frequently Asked Questions

What is the IUPAC name of benzyl (1S)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of benzyl (1S)-2-oxocyclohexane-1-carboxylate (CID 69403132) is benzyl (1S)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for benzyl (1S)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for benzyl (1S)-2-oxocyclohexane-1-carboxylate is O=C1CCCC[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S)-2-oxocyclohexane-1-carboxylate?
The InChIKey is UZOGMVJYLSQKCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2/t12-/m0/s1.
What are the key properties of benzyl (1S)-2-oxocyclohexane-1-carboxylate?
benzyl (1S)-2-oxocyclohexane-1-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 69403132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).