tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate

C13H24BrNO2 — CID 131141075

IUPACtert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate
SMILESCC1(C)CC(Br)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H24BrNO2/c1-12(2,3)17-11(16)15-7-6-10(14)8-13(4,5)9-15/h10H,6-9H2,1-5H3
InChIKeySWEQHDHIAHTDBJ-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.81
Rot. Bonds

About tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate

tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate (PubChem CID 131141075) has the molecular formula C13H24BrNO2 and a molecular weight of 306.24 g/mol. Its IUPAC name is tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate
PubChem CID131141075
Molecular FormulaC13H24BrNO2
Molecular Weight306.24 g/mol
Exact Mass305.10
IUPAC Nametert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate
SMILESCC1(C)CC(Br)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H24BrNO2/c1-12(2,3)17-11(16)15-7-6-10(14)8-13(4,5)9-15/h10H,6-9H2,1-5H3
InChIKeySWEQHDHIAHTDBJ-UHFFFAOYSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-(but-2-ynoylamino)-3,3-dimethylazepane-1-carboxylate
CID 146108594
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
tert-butyl (4S)-4-amino-3,3-dimethylpiperidine-1-carboxylate;hydrochloride
CID 131637058
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl (8aR)-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
CID 146248477
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
CID 156503670
tert-butyl 6-hydroxy-3,3-dimethylazepane-1-carboxylate
CID 155258945
tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate
CID 118798712
tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
CID 153279066
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 86332345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate (CID 131141075) is tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate is CC1(C)CC(Br)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate?
The InChIKey is SWEQHDHIAHTDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO2/c1-12(2,3)17-11(16)15-7-6-10(14)8-13(4,5)9-15/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate?
tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate has a molecular weight of 306.24 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate is sourced from PubChem (CID 131141075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).