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

C21H26N2O2 — CID 5009193

IUPAC1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(c2cccnc2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C21H26N2O2/c1-15(2)16-7-9-17(10-8-16)20(18-5-3-11-22-13-18)23-12-4-6-19(14-23)21(24)25/h3,5,7-11,13,15,19-20H,4,6,12,14H2,1-2H3,(H,24,25)
InChIKeyMYUXZZHRYQNNDJ-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.09
Rot. Bonds5

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

1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 5009193) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
PubChem CID5009193
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(c2cccnc2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C21H26N2O2/c1-15(2)16-7-9-17(10-8-16)20(18-5-3-11-22-13-18)23-12-4-6-19(14-23)21(24)25/h3,5,7-11,13,15,19-20H,4,6,12,14H2,1-2H3,(H,24,25)
InChIKeyMYUXZZHRYQNNDJ-UHFFFAOYSA-N
XLogP4.09
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 3920977
1-[naphthalen-2-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 4562345
1-[(3-methylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4013318
1-[pyridin-2-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 5201610
1-[furan-2-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 3632610
1-[phenyl(pyridin-4-yl)methyl]piperidine-3-carboxylic acid
CID 3536798
1-[naphthalen-1-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 5157264
1-[(4-propan-2-ylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4595447
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-[(5-fluoro-2-methoxyphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 3942168
1-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3452120
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 4011675

Frequently Asked Questions

What is the IUPAC name of 1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid (CID 5009193) is 1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid is CC(C)c1ccc(C(c2cccnc2)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is MYUXZZHRYQNNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15(2)16-7-9-17(10-8-16)20(18-5-3-11-22-13-18)23-12-4-6-19(14-23)21(24)25/h3,5,7-11,13,15,19-20H,4,6,12,14H2,1-2H3,(H,24,25).
What are the key properties of 1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid?
1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 5009193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).