1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid

C22H28N2O2 — CID 5013701

IUPAC1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(Cc2ccccn2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C22H28N2O2/c1-16(2)17-8-10-18(11-9-17)21(14-20-7-3-4-12-23-20)24-13-5-6-19(15-24)22(25)26/h3-4,7-12,16,19,21H,5-6,13-15H2,1-2H3,(H,25,26)
InChIKeyVTOHJWGNRGTSFC-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.29
Rot. Bonds6

About 1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid

1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid (PubChem CID 5013701) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
PubChem CID5013701
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(Cc2ccccn2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C22H28N2O2/c1-16(2)17-8-10-18(11-9-17)21(14-20-7-3-4-12-23-20)24-13-5-6-19(15-24)22(25)26/h3-4,7-12,16,19,21H,5-6,13-15H2,1-2H3,(H,25,26)
InChIKeyVTOHJWGNRGTSFC-UHFFFAOYSA-N
XLogP4.29
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
CID 3327473
1-[1-(2,4-dichlorophenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
CID 3942959
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-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 84756626
1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 4309565
1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4266233
1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4271286
1-(2-methyl-1-phenylpropyl)piperidine-3-carboxylic acid
CID 65054275
(3R)-1-[(S)-carboxy(phenyl)methyl]piperidine-3-carboxylic acid
CID 129430805
2-(2-pyrrolidin-1-ylpropyl)pyridine
CID 90965469
1-(1-anilino-1-oxo-3-phenylbutan-2-yl)piperidine-3-carboxylic acid
CID 57152690

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid (CID 5013701) is 1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid is CC(C)c1ccc(C(Cc2ccccn2)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid?
The InChIKey is VTOHJWGNRGTSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-16(2)17-8-10-18(11-9-17)21(14-20-7-3-4-12-23-20)24-13-5-6-19(15-24)22(25)26/h3-4,7-12,16,19,21H,5-6,13-15H2,1-2H3,(H,25,26).
What are the key properties of 1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid?
1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid has a molecular weight of 352.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 5013701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).