1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate

C14H17NO4 — CID 66751263

IUPAC1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H17NO4/c1-14(12(16)18-2)9-15(10-14)13(17)19-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyCWEGURJYRSTPQC-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.82
Rot. Bonds3

About 1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate (PubChem CID 66751263) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate
PubChem CID66751263
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H17NO4/c1-14(12(16)18-2)9-15(10-14)13(17)19-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyCWEGURJYRSTPQC-UHFFFAOYSA-N
XLogP1.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate (CID 66751263) is 1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate is COC(=O)C1(C)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate?
The InChIKey is CWEGURJYRSTPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(12(16)18-2)9-15(10-14)13(17)19-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of 1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate is sourced from PubChem (CID 66751263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).