tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate

C12H19BrN2O2 — CID 130067972

IUPACtert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C#N)(CBr)C1
InChIInChI=1S/C12H19BrN2O2/c1-11(2,3)17-10(16)15-6-4-5-12(7-13,8-14)9-15/h4-7,9H2,1-3H3
InChIKeyWUVOJSPXNSBOHG-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.92
Rot. Bonds1

About tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate

tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate (PubChem CID 130067972) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate
PubChem CID130067972
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Nametert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C#N)(CBr)C1
InChIInChI=1S/C12H19BrN2O2/c1-11(2,3)17-10(16)15-6-4-5-12(7-13,8-14)9-15/h4-7,9H2,1-3H3
InChIKeyWUVOJSPXNSBOHG-UHFFFAOYSA-N
XLogP2.92
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.92
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

tert-butyl 3-cyano-3-(oxiran-2-ylmethyl)piperidine-1-carboxylate
CID 131631958
tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate
CID 125452485
tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate
CID 130577874
tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98060953
tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 125129469
tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 130516891
tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate
CID 139026711
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 125451649
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate (CID 130067972) is tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C#N)(CBr)C1.
What is the InChIKey of tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate?
The InChIKey is WUVOJSPXNSBOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-11(2,3)17-10(16)15-6-4-5-12(7-13,8-14)9-15/h4-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate?
tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate has a molecular weight of 303.20 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 130067972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).