1-(3-phenylbutyl)piperidine-2-carboxylic acid

C16H23NO2 — CID 65054037

IUPAC1-(3-phenylbutyl)piperidine-2-carboxylic acid
SMILESCC(CCN1CCCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-13(14-7-3-2-4-8-14)10-12-17-11-6-5-9-15(17)16(18)19/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,18,19)
InChIKeyHTAQHDFPIHTALT-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.12
Rot. Bonds5

About 1-(3-phenylbutyl)piperidine-2-carboxylic acid

1-(3-phenylbutyl)piperidine-2-carboxylic acid (PubChem CID 65054037) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(3-phenylbutyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenylbutyl)piperidine-2-carboxylic acid
PubChem CID65054037
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-(3-phenylbutyl)piperidine-2-carboxylic acid
SMILESCC(CCN1CCCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-13(14-7-3-2-4-8-14)10-12-17-11-6-5-9-15(17)16(18)19/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,18,19)
InChIKeyHTAQHDFPIHTALT-UHFFFAOYSA-N
XLogP3.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-fluorophenyl)sulfanylethyl]piperidine-2-carboxylic acid
CID 43441149
(2S)-1-(3-methylbutyl)pyrrolidine-2-carboxylic acid
CID 28819351
1-[(3S)-3-phenylbutyl]azetidine-3-carboxylic acid
CID 129371946
1-[(3R)-3-phenylbutyl]azetidine-3-carboxylic acid
CID 129371947
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 82224167
1-(3-oxo-3-phenylpropyl)piperidine-2-carboxylic acid
CID 22225856
1-(3,7-dimethyloctyl)piperidine-2-carboxylic acid
CID 169208784
ethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate
CID 21019893
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2-carboxylic acid
CID 82224049
(3R)-1-[(2S)-2-phenylpropyl]pyrrolidine-3-carboxylic acid
CID 129413679
1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid
CID 122040507
1-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidine-2-carboxylic acid
CID 82224047

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylbutyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(3-phenylbutyl)piperidine-2-carboxylic acid (CID 65054037) is 1-(3-phenylbutyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-phenylbutyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-phenylbutyl)piperidine-2-carboxylic acid is CC(CCN1CCCCC1C(=O)O)c1ccccc1.
What is the InChIKey of 1-(3-phenylbutyl)piperidine-2-carboxylic acid?
The InChIKey is HTAQHDFPIHTALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(14-7-3-2-4-8-14)10-12-17-11-6-5-9-15(17)16(18)19/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,18,19).
What are the key properties of 1-(3-phenylbutyl)piperidine-2-carboxylic acid?
1-(3-phenylbutyl)piperidine-2-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylbutyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 65054037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).