1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid

C17H20N2O3 — CID 66955418

IUPAC1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid
SMILESCC(C)(C(=O)c1ccc(C#N)cc1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H20N2O3/c1-17(2,19-9-3-4-14(11-19)16(21)22)15(20)13-7-5-12(10-18)6-8-13/h5-8,14H,3-4,9,11H2,1-2H3,(H,21,22)
InChIKeyAEIKUDUPIMEHJY-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.32
Rot. Bonds4

About 1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid

1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid (PubChem CID 66955418) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid
PubChem CID66955418
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid
SMILESCC(C)(C(=O)c1ccc(C#N)cc1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H20N2O3/c1-17(2,19-9-3-4-14(11-19)16(21)22)15(20)13-7-5-12(10-18)6-8-13/h5-8,14H,3-4,9,11H2,1-2H3,(H,21,22)
InChIKeyAEIKUDUPIMEHJY-UHFFFAOYSA-N
XLogP2.32
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-benzoylpiperidine-3-carbonyl)benzonitrile
CID 142430135
4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid
CID 70485293
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81126966
1-[(4-cyanophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62269126
1-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 97356006
4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol
CID 70485783
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
4-(2-hydroxy-2-methylpropanoyl)benzonitrile
CID 13026809
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332
methyl 1-(4-cyanophenyl)piperidine-3-carboxylate
CID 78920280
(3R)-1-[(3-cyanophenyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120278
1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
CID 81293301

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid (CID 66955418) is 1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid is CC(C)(C(=O)c1ccc(C#N)cc1)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid?
The InChIKey is AEIKUDUPIMEHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-17(2,19-9-3-4-14(11-19)16(21)22)15(20)13-7-5-12(10-18)6-8-13/h5-8,14H,3-4,9,11H2,1-2H3,(H,21,22).
What are the key properties of 1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid?
1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 66955418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).