benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate

C17H19NO6 — CID 67698947

IUPACbenzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCc2ccccc2)CN(C(C)=O)C1=O
InChIInChI=1S/C17H19NO6/c1-3-23-14(20)9-17(11-18(12(2)19)15(17)21)16(22)24-10-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3
InChIKeyNRVGECQPAYLRHR-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.06
Rot. Bonds6

About benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate

benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate (PubChem CID 67698947) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate
PubChem CID67698947
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namebenzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCc2ccccc2)CN(C(C)=O)C1=O
InChIInChI=1S/C17H19NO6/c1-3-23-14(20)9-17(11-18(12(2)19)15(17)21)16(22)24-10-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3
InChIKeyNRVGECQPAYLRHR-UHFFFAOYSA-N
XLogP1.06
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-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 3-amino-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 90202541
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
benzyl 4-amino-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;hydrochloride
CID 70136146
ethyl 2-phenylacetate
CID 7590
ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate
CID 10707427
benzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate
CID 11089351
benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate
CID 139435565
ethyl 2-phenylacetate;hydrate
CID 141257001
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate
CID 139435567
benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol
CID 159024210
dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
CID 167239709

Frequently Asked Questions

What is the IUPAC name of benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate?
The IUPAC name of benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate (CID 67698947) is benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate?
The canonical SMILES for benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate is CCOC(=O)CC1(C(=O)OCc2ccccc2)CN(C(C)=O)C1=O.
What is the InChIKey of benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate?
The InChIKey is NRVGECQPAYLRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-3-23-14(20)9-17(11-18(12(2)19)15(17)21)16(22)24-10-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3.
What are the key properties of benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate?
benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate is sourced from PubChem (CID 67698947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).