2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate

C23H27NO4 — CID 14654390

IUPAC2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H](C(=O)OCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C23H27NO4/c1-23(2,3)28-22(26)20-14-19(24(20)15-17-10-6-4-7-11-17)21(25)27-16-18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyUSUHELSGQOGRJL-VQTJNVASSA-N
MW381.47 g/mol
LogP3.71
Rot. Bonds6

About 2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate

2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate (PubChem CID 14654390) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
PubChem CID14654390
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H](C(=O)OCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C23H27NO4/c1-23(2,3)28-22(26)20-14-19(24(20)15-17-10-6-4-7-11-17)21(25)27-16-18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyUSUHELSGQOGRJL-VQTJNVASSA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate 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

dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
tert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate
CID 70161832
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 11415866
benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 59607548
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate?
The IUPAC name of 2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate (CID 14654390) is 2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate is CC(C)(C)OC(=O)[C@H]1C[C@@H](C(=O)OCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate?
The InChIKey is USUHELSGQOGRJL-VQTJNVASSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23(2,3)28-22(26)20-14-19(24(20)15-17-10-6-4-7-11-17)21(25)27-16-18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of 2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate?
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate has a molecular weight of 381.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate is sourced from PubChem (CID 14654390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).