4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid

C13H14BrN3O2 — CID 175486224

IUPAC4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESN#CCC1CN(c2ccc(Br)cc2)CCN1C(=O)O
InChIInChI=1S/C13H14BrN3O2/c14-10-1-3-11(4-2-10)16-7-8-17(13(18)19)12(9-16)5-6-15/h1-4,12H,5,7-9H2,(H,18,19)
InChIKeyPBTUPTGCAYMEJG-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.53
Rot. Bonds2

About 4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid

4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 175486224) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID175486224
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESN#CCC1CN(c2ccc(Br)cc2)CCN1C(=O)O
InChIInChI=1S/C13H14BrN3O2/c14-10-1-3-11(4-2-10)16-7-8-17(13(18)19)12(9-16)5-6-15/h1-4,12H,5,7-9H2,(H,18,19)
InChIKeyPBTUPTGCAYMEJG-UHFFFAOYSA-N
XLogP2.53
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310651
2-[4-(4-bromophenyl)-1,7-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84605160
(2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310728
3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile
CID 170554969
2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one
CID 170554925
2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile
CID 170627224
tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
2-(cyanomethyl)pyrrolidine-1-carboxylic acid
CID 22500499
(2S)-2-(cyanomethyl)piperidine-1-carboxylic acid
CID 175271625
(2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155321707
4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310677
4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310547

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 175486224) is 4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid is N#CCC1CN(c2ccc(Br)cc2)CCN1C(=O)O.
What is the InChIKey of 4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is PBTUPTGCAYMEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c14-10-1-3-11(4-2-10)16-7-8-17(13(18)19)12(9-16)5-6-15/h1-4,12H,5,7-9H2,(H,18,19).
What are the key properties of 4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 324.18 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175486224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).