1-O-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate

C13H21NO5 — CID 14763639

IUPAC1-O-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate
SMILESCOC(=O)C1CCCCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-8-6-5-7-9(10(14)15)11(16)18-4/h9H,5-8H2,1-4H3
InChIKeyHIVKKJAQROMFSB-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.72
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate (PubChem CID 14763639) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate
PubChem CID14763639
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-O-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate
SMILESCOC(=O)C1CCCCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-8-6-5-7-9(10(14)15)11(16)18-4/h9H,5-8H2,1-4H3
InChIKeyHIVKKJAQROMFSB-UHFFFAOYSA-N
XLogP1.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O-methyl 2-oxoazepane-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-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate (CID 14763639) is 1-O-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate is COC(=O)C1CCCCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate?
The InChIKey is HIVKKJAQROMFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-8-6-5-7-9(10(14)15)11(16)18-4/h9H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 2-oxoazepane-1,3-dicarboxylate is sourced from PubChem (CID 14763639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).