1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid

C15H17BrN2O2 — CID 114890096

IUPAC1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C15H17BrN2O2/c1-2-15(14(19)20)6-3-7-18(10-15)13-5-4-12(16)8-11(13)9-17/h4-5,8H,2-3,6-7,10H2,1H3,(H,19,20)
InChIKeyAOIQKRIKWALNSQ-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.40
Rot. Bonds3

About 1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid

1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid (PubChem CID 114890096) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
PubChem CID114890096
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C15H17BrN2O2/c1-2-15(14(19)20)6-3-7-18(10-15)13-5-4-12(16)8-11(13)9-17/h4-5,8H,2-3,6-7,10H2,1H3,(H,19,20)
InChIKeyAOIQKRIKWALNSQ-UHFFFAOYSA-N
XLogP3.40
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 107926656
1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
CID 63674101
1-(4-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 55165697
1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147056
1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146879
1-(2-cyano-4-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136435
1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 55164809
3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid
CID 63136387
1-(4-chloro-2-nitrophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136530
1-(6-cyano-3-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
CID 113320480
1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
CID 63136495
1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146931

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid (CID 114890096) is 1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(c2ccc(Br)cc2C#N)C1.
What is the InChIKey of 1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is AOIQKRIKWALNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-2-15(14(19)20)6-3-7-18(10-15)13-5-4-12(16)8-11(13)9-17/h4-5,8H,2-3,6-7,10H2,1H3,(H,19,20).
What are the key properties of 1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid?
1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 337.22 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 114890096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).