tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate

C11H19Br2NO2 — CID 131189995

IUPACtert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Br)C(CBr)C1
InChIInChI=1S/C11H19Br2NO2/c1-11(2,3)16-10(15)14-5-4-9(13)8(6-12)7-14/h8-9H,4-7H2,1-3H3
InChIKeyUXNIIGVNJASGIA-UHFFFAOYSA-N
MW357.09 g/mol
LogP3.40
Rot. Bonds1

About tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate

tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate (PubChem CID 131189995) has the molecular formula C11H19Br2NO2 and a molecular weight of 357.09 g/mol. Its IUPAC name is tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
PubChem CID131189995
Molecular FormulaC11H19Br2NO2
Molecular Weight357.09 g/mol
Exact Mass354.98
IUPAC Nametert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Br)C(CBr)C1
InChIInChI=1S/C11H19Br2NO2/c1-11(2,3)16-10(15)14-5-4-9(13)8(6-12)7-14/h8-9H,4-7H2,1-3H3
InChIKeyUXNIIGVNJASGIA-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.09
LogP ≤ 53.40
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 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate
CID 130980117
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;hydrochloride
CID 127264231
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 3-(aminomethyl)-4-cyclopropylpiperidine-1-carboxylate
CID 83919927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate (CID 131189995) is tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Br)C(CBr)C1.
What is the InChIKey of tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate?
The InChIKey is UXNIIGVNJASGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Br2NO2/c1-11(2,3)16-10(15)14-5-4-9(13)8(6-12)7-14/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate?
tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate has a molecular weight of 357.09 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 131189995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).