1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate

C23H27NO4 — CID 3009564

IUPAC1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO4/c1-22(2,3)28-20(25)23(16-18-10-6-4-7-11-18)14-15-24(23)21(26)27-17-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3
InChIKeyQIZVCNXUAROOEI-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.35
Rot. Bonds5

About 1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate (PubChem CID 3009564) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
PubChem CID3009564
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO4/c1-22(2,3)28-20(25)23(16-18-10-6-4-7-11-18)14-15-24(23)21(26)27-17-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3
InChIKeyQIZVCNXUAROOEI-UHFFFAOYSA-N
XLogP4.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
4-Methylbenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884870
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
O1-benzyl O2-tert-butyl 2-benzyl-4-oxo-azetidine-1,2-dicarboxylate
CID 3009563
Benzyl 2-benzyl-2-(tert-butylcarbamoyl)azetidine-1-carboxylate
CID 5278442
prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 11121331
benzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
CID 11155206

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate (CID 3009564) is 1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate?
The InChIKey is QIZVCNXUAROOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-22(2,3)28-20(25)23(16-18-10-6-4-7-11-18)14-15-24(23)21(26)27-17-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3.
What are the key properties of 1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate has a molecular weight of 381.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate is sourced from PubChem (CID 3009564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).