tert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate

C13H22BrNO3 — CID 155715281

IUPACtert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)CBr)CC1
InChIInChI=1S/C13H22BrNO3/c1-12(2,3)18-11(17)15-7-5-13(4,6-8-15)10(16)9-14/h5-9H2,1-4H3
InChIKeyDHXSJXXPLXKUMQ-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.99
Rot. Bonds2

About tert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate

tert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate (PubChem CID 155715281) has the molecular formula C13H22BrNO3 and a molecular weight of 320.23 g/mol. Its IUPAC name is tert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate
PubChem CID155715281
Molecular FormulaC13H22BrNO3
Molecular Weight320.23 g/mol
Exact Mass319.08
IUPAC Nametert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)CBr)CC1
InChIInChI=1S/C13H22BrNO3/c1-12(2,3)18-11(17)15-7-5-13(4,6-8-15)10(16)9-14/h5-9H2,1-4H3
InChIKeyDHXSJXXPLXKUMQ-UHFFFAOYSA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-Butyloxycarbonyl-3-bromo-4-oxopiperidine
CID 10683970
tert-Butyl 4-(2-Bromoacetyl)piperidine-1-carboxylate
CID 18187487
Tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate
CID 57741706
Tert-butyl 3-(2-bromoacetyl)piperidine-1-carboxylate
CID 58360219
Tert-butyl 4-(2,2-dimethylpropanoyl)piperidine-1-carboxylate
CID 59470757
Tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl (3S)-3-(2-bromoacetyl)piperidine-1-carboxylate
CID 86307660
tert-Butyl 4-(bromomethyl)-3,3-dimethylpiperidine-1-carboxylate
CID 165141997
Tert-butyl 1-bromo-6-azaspiro[2.5]octane-6-carboxylate
CID 145866911
1-Tert-butyl 4-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate
CID 155821555
Tert-butyl 2-bromo-3-oxopiperidine-1-carboxylate
CID 24896907
Tert-butyl 4-acetyl-4-(fluoromethyl)piperidine-1-carboxylate
CID 156138406

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate (CID 155715281) is tert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(C(=O)CBr)CC1.
What is the InChIKey of tert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate?
The InChIKey is DHXSJXXPLXKUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO3/c1-12(2,3)18-11(17)15-7-5-13(4,6-8-15)10(16)9-14/h5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate?
tert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate has a molecular weight of 320.23 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 155715281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).