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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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).