ditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate

C20H27NO5 — CID 3009562

IUPACditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC1(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO5/c1-18(2,3)25-16(23)20(12-14-10-8-7-9-11-14)13-15(22)21(20)17(24)26-19(4,5)6/h7-11H,12-13H2,1-6H3
InChIKeyNXUAJJVBOPAWIB-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.48
Rot. Bonds3

About ditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate

ditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate (PubChem CID 3009562) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is ditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate
PubChem CID3009562
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nameditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC1(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO5/c1-18(2,3)25-16(23)20(12-14-10-8-7-9-11-14)13-15(22)21(20)17(24)26-19(4,5)6/h7-11H,12-13H2,1-6H3
InChIKeyNXUAJJVBOPAWIB-UHFFFAOYSA-N
XLogP3.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ditert-butyl 2-benzyl-4-oxoazetidine-1,2-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 ditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate (CID 3009562) is ditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)CC1(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate?
The InChIKey is NXUAJJVBOPAWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-18(2,3)25-16(23)20(12-14-10-8-7-9-11-14)13-15(22)21(20)17(24)26-19(4,5)6/h7-11H,12-13H2,1-6H3.
What are the key properties of ditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate?
ditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate is sourced from PubChem (CID 3009562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).