tert-butyl 3-bromo-2-oxoazepane-1-carboxylate

C11H18BrNO3 — CID 86276595

IUPACtert-butyl 3-bromo-2-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(Br)C1=O
InChIInChI=1S/C11H18BrNO3/c1-11(2,3)16-10(15)13-7-5-4-6-8(12)9(13)14/h8H,4-7H2,1-3H3
InChIKeyDMCYBVCCGFTNNH-UHFFFAOYSA-N
MW292.17 g/mol
LogP2.70
Rot. Bonds

About tert-butyl 3-bromo-2-oxoazepane-1-carboxylate

tert-butyl 3-bromo-2-oxoazepane-1-carboxylate (PubChem CID 86276595) has the molecular formula C11H18BrNO3 and a molecular weight of 292.17 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-oxoazepane-1-carboxylate
PubChem CID86276595
Molecular FormulaC11H18BrNO3
Molecular Weight292.17 g/mol
Exact Mass291.05
IUPAC Nametert-butyl 3-bromo-2-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(Br)C1=O
InChIInChI=1S/C11H18BrNO3/c1-11(2,3)16-10(15)13-7-5-4-6-8(12)9(13)14/h8H,4-7H2,1-3H3
InChIKeyDMCYBVCCGFTNNH-UHFFFAOYSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 3-bromo-2-oxoazepane-1-carboxylate 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 tert-butyl 3-bromo-2-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-2-oxoazepane-1-carboxylate (CID 86276595) is tert-butyl 3-bromo-2-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-2-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-2-oxoazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(Br)C1=O.
What is the InChIKey of tert-butyl 3-bromo-2-oxoazepane-1-carboxylate?
The InChIKey is DMCYBVCCGFTNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO3/c1-11(2,3)16-10(15)13-7-5-4-6-8(12)9(13)14/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-2-oxoazepane-1-carboxylate?
tert-butyl 3-bromo-2-oxoazepane-1-carboxylate has a molecular weight of 292.17 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-oxoazepane-1-carboxylate is sourced from PubChem (CID 86276595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).