1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid

C17H22N2O2 — CID 84756626

IUPAC1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(C#N)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C17H22N2O2/c1-12(2)13-5-7-14(8-6-13)16(10-18)19-9-3-4-15(11-19)17(20)21/h5-8,12,15-16H,3-4,9,11H2,1-2H3,(H,20,21)
InChIKeyLATZEHRWGCQURU-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.17
Rot. Bonds4

About 1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid

1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 84756626) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID84756626
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(C#N)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C17H22N2O2/c1-12(2)13-5-7-14(8-6-13)16(10-18)19-9-3-4-15(11-19)17(20)21/h5-8,12,15-16H,3-4,9,11H2,1-2H3,(H,20,21)
InChIKeyLATZEHRWGCQURU-UHFFFAOYSA-N
XLogP3.17
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid
CID 84756638
ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate
CID 84756609
1-[(4-propan-2-ylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4595447
1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 5009193
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 4011675
1-(2-methyl-1-phenylpropyl)piperidine-3-carboxylic acid
CID 65054275
1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
CID 5013701
1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 119167632
1-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 119167741
(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 119173833

Frequently Asked Questions

What is the IUPAC name of 1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid (CID 84756626) is 1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid is CC(C)c1ccc(C(C#N)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is LATZEHRWGCQURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12(2)13-5-7-14(8-6-13)16(10-18)19-9-3-4-15(11-19)17(20)21/h5-8,12,15-16H,3-4,9,11H2,1-2H3,(H,20,21).
What are the key properties of 1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 84756626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).