tert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate

C11H18BrNO2 — CID 172732241

IUPACtert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CCCC(Br)C1
InChIInChI=1S/C11H18BrNO2/c1-11(2,3)15-10(14)13-7-5-4-6-9(12)8-13/h5,7,9H,4,6,8H2,1-3H3
InChIKeyHYKBRLYDGXRZMT-UHFFFAOYSA-N
MW276.17 g/mol
LogP3.29
Rot. Bonds

About tert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate

tert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 172732241) has the molecular formula C11H18BrNO2 and a molecular weight of 276.17 g/mol. Its IUPAC name is tert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID172732241
Molecular FormulaC11H18BrNO2
Molecular Weight276.17 g/mol
Exact Mass275.05
IUPAC Nametert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CCCC(Br)C1
InChIInChI=1S/C11H18BrNO2/c1-11(2,3)15-10(14)13-7-5-4-6-9(12)8-13/h5,7,9H,4,6,8H2,1-3H3
InChIKeyHYKBRLYDGXRZMT-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 172732241) is tert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1C=CCCC(Br)C1.
What is the InChIKey of tert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is HYKBRLYDGXRZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2/c1-11(2,3)15-10(14)13-7-5-4-6-9(12)8-13/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate?
tert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 276.17 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 172732241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).