tert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate

C17H21BrN2O2 — CID 46941834

IUPACtert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2cccc(Br)c2)CC1
InChIInChI=1S/C17H21BrN2O2/c1-16(2,3)22-15(21)20-9-7-17(12-19,8-10-20)13-5-4-6-14(18)11-13/h4-6,11H,7-10H2,1-3H3
InChIKeyIGMCICOJYOOAIS-UHFFFAOYSA-N
MW365.27 g/mol
LogP4.24
Rot. Bonds1

About tert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate

tert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate (PubChem CID 46941834) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is tert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate
PubChem CID46941834
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Nametert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2cccc(Br)c2)CC1
InChIInChI=1S/C17H21BrN2O2/c1-16(2,3)22-15(21)20-9-7-17(12-19,8-10-20)13-5-4-6-14(18)11-13/h4-6,11H,7-10H2,1-3H3
InChIKeyIGMCICOJYOOAIS-UHFFFAOYSA-N
XLogP4.24
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate (CID 46941834) is tert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(c2cccc(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate?
The InChIKey is IGMCICOJYOOAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-16(2,3)22-15(21)20-9-7-17(12-19,8-10-20)13-5-4-6-14(18)11-13/h4-6,11H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate?
tert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate has a molecular weight of 365.27 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 46941834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).