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

C12H12O3 — CID 66868456

IUPACbenzyl (1S)-2-oxocyclobutane-1-carboxylate
SMILESO=C1CC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C12H12O3/c13-11-7-6-10(11)12(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m0/s1
InChIKeyYRZIXNRPBNBAPR-JTQLQIEISA-N
MW204.23 g/mol
LogP1.71
Rot. Bonds3

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

benzyl (1S)-2-oxocyclobutane-1-carboxylate (PubChem CID 66868456) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is benzyl (1S)-2-oxocyclobutane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S)-2-oxocyclobutane-1-carboxylate
PubChem CID66868456
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Namebenzyl (1S)-2-oxocyclobutane-1-carboxylate
SMILESO=C1CC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C12H12O3/c13-11-7-6-10(11)12(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m0/s1
InChIKeyYRZIXNRPBNBAPR-JTQLQIEISA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (1S)-2-oxocyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
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 2-(2-oxocyclobutyl)acetate
CID 58062904
benzyl 5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 134448060
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl 1,6-dimethyl-4-oxopiperidine-3-carboxylate
CID 175064771
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666

Frequently Asked Questions

What is the IUPAC name of benzyl (1S)-2-oxocyclobutane-1-carboxylate?
The IUPAC name of benzyl (1S)-2-oxocyclobutane-1-carboxylate (CID 66868456) is benzyl (1S)-2-oxocyclobutane-1-carboxylate.
What is the SMILES notation for benzyl (1S)-2-oxocyclobutane-1-carboxylate?
The canonical SMILES for benzyl (1S)-2-oxocyclobutane-1-carboxylate is O=C1CC[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S)-2-oxocyclobutane-1-carboxylate?
The InChIKey is YRZIXNRPBNBAPR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12O3/c13-11-7-6-10(11)12(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m0/s1.
What are the key properties of benzyl (1S)-2-oxocyclobutane-1-carboxylate?
benzyl (1S)-2-oxocyclobutane-1-carboxylate has a molecular weight of 204.23 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S)-2-oxocyclobutane-1-carboxylate is sourced from PubChem (CID 66868456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).