benzyl 2-oxooxetane-3-carboxylate

C11H10O4 — CID 102128365

IUPACbenzyl 2-oxooxetane-3-carboxylate
SMILESO=C(OCc1ccccc1)C1COC1=O
InChIInChI=1S/C11H10O4/c12-10(9-7-15-11(9)13)14-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyWBAZSPFSNRIVJG-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.90
Rot. Bonds3

About benzyl 2-oxooxetane-3-carboxylate

benzyl 2-oxooxetane-3-carboxylate (PubChem CID 102128365) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is benzyl 2-oxooxetane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxooxetane-3-carboxylate
PubChem CID102128365
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Namebenzyl 2-oxooxetane-3-carboxylate
SMILESO=C(OCc1ccccc1)C1COC1=O
InChIInChI=1S/C11H10O4/c12-10(9-7-15-11(9)13)14-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyWBAZSPFSNRIVJG-UHFFFAOYSA-N
XLogP0.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', '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 (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate
CID 71431336
benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate
CID 59668959
benzyl 2-(2-oxooxolan-3-yl)acetate
CID 91271905
benzyl (3S,5S)-5-methyloxolane-3-carboxylate
CID 102519565
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 1,6-dimethyl-4-oxopiperidine-3-carboxylate
CID 175064771
benzyl 2-oxo-1,3-dioxane-4-carboxylate
CID 140663600
benzyl 1,3-dioxole-2-carboxylate
CID 91151024

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxooxetane-3-carboxylate?
The IUPAC name of benzyl 2-oxooxetane-3-carboxylate (CID 102128365) is benzyl 2-oxooxetane-3-carboxylate.
What is the SMILES notation for benzyl 2-oxooxetane-3-carboxylate?
The canonical SMILES for benzyl 2-oxooxetane-3-carboxylate is O=C(OCc1ccccc1)C1COC1=O.
What is the InChIKey of benzyl 2-oxooxetane-3-carboxylate?
The InChIKey is WBAZSPFSNRIVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c12-10(9-7-15-11(9)13)14-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of benzyl 2-oxooxetane-3-carboxylate?
benzyl 2-oxooxetane-3-carboxylate has a molecular weight of 206.20 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxooxetane-3-carboxylate is sourced from PubChem (CID 102128365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).