tert-butyl 4-bromo-4-methylpiperidine-1-carboxylate

C11H20BrNO2 — CID 71629627

IUPACtert-butyl 4-bromo-4-methylpiperidine-1-carboxylate
SMILESCC1(Br)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H20BrNO2/c1-10(2,3)15-9(14)13-7-5-11(4,12)6-8-13/h5-8H2,1-4H3
InChIKeyCUQSGHQYNWLZIT-UHFFFAOYSA-N
MW278.19 g/mol
LogP3.17
Rot. Bonds

About tert-butyl 4-bromo-4-methylpiperidine-1-carboxylate

tert-butyl 4-bromo-4-methylpiperidine-1-carboxylate (PubChem CID 71629627) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is tert-butyl 4-bromo-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-4-methylpiperidine-1-carboxylate
PubChem CID71629627
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Nametert-butyl 4-bromo-4-methylpiperidine-1-carboxylate
SMILESCC1(Br)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H20BrNO2/c1-10(2,3)15-9(14)13-7-5-11(4,12)6-8-13/h5-8H2,1-4H3
InChIKeyCUQSGHQYNWLZIT-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 53.17
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 4-bromo-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-4-methylpiperidine-1-carboxylate (CID 71629627) is tert-butyl 4-bromo-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-4-methylpiperidine-1-carboxylate is CC1(Br)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-bromo-4-methylpiperidine-1-carboxylate?
The InChIKey is CUQSGHQYNWLZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-10(2,3)15-9(14)13-7-5-11(4,12)6-8-13/h5-8H2,1-4H3.
What are the key properties of tert-butyl 4-bromo-4-methylpiperidine-1-carboxylate?
tert-butyl 4-bromo-4-methylpiperidine-1-carboxylate has a molecular weight of 278.19 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 71629627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).