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

C16H23NO2 — CID 40647229

IUPAC(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(CN2CCC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO2/c1-12(2)14-7-5-13(6-8-14)10-17-9-3-4-15(11-17)16(18)19/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyZQHQSNKKVRIPSK-OAHLLOKOSA-N
MW261.37 g/mol
LogP3.11
Rot. Bonds4

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

(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 40647229) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID40647229
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(CN2CCC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO2/c1-12(2)14-7-5-13(6-8-14)10-17-9-3-4-15(11-17)16(18)19/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyZQHQSNKKVRIPSK-OAHLLOKOSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-tert-butylphenyl)methyl]piperidine-3-carboxylic acid
CID 3997008
3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 58659547
N-[1-(4-chlorophenyl)ethyl]-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 133159220
1-(1-benzylpiperidin-3-yl)-2-methylpropan-1-one
CID 82384810
1-[2-(4-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 75524212
(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904719
(3R)-1-[(3R)-1-benzylpiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124778099
1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidine-3-carboxylic acid
CID 82215837
(3R)-1-benzyl-N-propan-2-ylpiperidine-3-carboxamide
CID 93490052
1-[2-(4-propan-2-ylphenyl)ethyl]azetidine-3-carboxylic acid
CID 122046852
1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid;hydrochloride
CID 45075015
(3R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94024257

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid (CID 40647229) is (3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid is CC(C)c1ccc(CN2CCC[C@@H](C(=O)O)C2)cc1.
What is the InChIKey of (3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is ZQHQSNKKVRIPSK-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)14-7-5-13(6-8-14)10-17-9-3-4-15(11-17)16(18)19/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,18,19)/t15-/m1/s1.
What are the key properties of (3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid?
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 40647229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).