2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate

C18H24N4O4 — CID 138462592

IUPAC2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(N=[N+]=[N-])CCC1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N4O4/c1-18(2,3)26-17(24)22-11-14(20-21-19)9-10-15(22)16(23)25-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyNBUHNHAIHXXZOK-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.81
Rot. Bonds4

About 2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate (PubChem CID 138462592) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate
PubChem CID138462592
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(N=[N+]=[N-])CCC1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N4O4/c1-18(2,3)26-17(24)22-11-14(20-21-19)9-10-15(22)16(23)25-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyNBUHNHAIHXXZOK-UHFFFAOYSA-N
XLogP3.81
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-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 2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate (CID 138462592) is 2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(N=[N+]=[N-])CCC1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate?
The InChIKey is NBUHNHAIHXXZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-18(2,3)26-17(24)22-11-14(20-21-19)9-10-15(22)16(23)25-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3.
What are the key properties of 2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate has a molecular weight of 360.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate is sourced from PubChem (CID 138462592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).