tert-butyl 3-(bromomethyl)-5-methylpiperidine-1-carboxylate

C12H22BrNO2 — CID 130872650

IUPACtert-butyl 3-(bromomethyl)-5-methylpiperidine-1-carboxylate
SMILESCC1CC(CBr)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22BrNO2/c1-9-5-10(6-13)8-14(7-9)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyPVOQJIJXJPZWTC-UHFFFAOYSA-N
MW292.22 g/mol
LogP3.27
Rot. Bonds1

About tert-butyl 3-(bromomethyl)-5-methylpiperidine-1-carboxylate

tert-butyl 3-(bromomethyl)-5-methylpiperidine-1-carboxylate (PubChem CID 130872650) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-5-methylpiperidine-1-carboxylate
PubChem CID130872650
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC Nametert-butyl 3-(bromomethyl)-5-methylpiperidine-1-carboxylate
SMILESCC1CC(CBr)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22BrNO2/c1-9-5-10(6-13)8-14(7-9)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyPVOQJIJXJPZWTC-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.27
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-(bromomethyl)-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)-5-methylpiperidine-1-carboxylate (CID 130872650) is tert-butyl 3-(bromomethyl)-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)-5-methylpiperidine-1-carboxylate is CC1CC(CBr)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(bromomethyl)-5-methylpiperidine-1-carboxylate?
The InChIKey is PVOQJIJXJPZWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2/c1-9-5-10(6-13)8-14(7-9)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-(bromomethyl)-5-methylpiperidine-1-carboxylate?
tert-butyl 3-(bromomethyl)-5-methylpiperidine-1-carboxylate has a molecular weight of 292.22 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 130872650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).