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

C19H27NO3 — CID 119167632

IUPAC1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(C)CC(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C19H27NO3/c1-13(2)15-6-8-16(9-7-15)14(3)11-18(21)20-10-4-5-17(12-20)19(22)23/h6-9,13-14,17H,4-5,10-12H2,1-3H3,(H,22,23)
InChIKeyDXPMXFYGQYSSFK-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.63
Rot. Bonds5

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

1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid (PubChem CID 119167632) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
PubChem CID119167632
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(C)CC(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C19H27NO3/c1-13(2)15-6-8-16(9-7-15)14(3)11-18(21)20-10-4-5-17(12-20)19(22)23/h6-9,13-14,17H,4-5,10-12H2,1-3H3,(H,22,23)
InChIKeyDXPMXFYGQYSSFK-UHFFFAOYSA-N
XLogP3.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 104502591
(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 119173833
1-(3-aminopiperidin-1-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119378198
N-(2-aminoethyl)-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxamide
CID 119480003
4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119239576
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
1-(3-phenylpentanoyl)piperidine-3-carboxylic acid
CID 119167620
(3R)-1-(3-amino-3-phenylpropanoyl)piperidine-3-carboxylic acid
CID 81120276
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119635935
(2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122115975
1-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 119167741
1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119167948

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid (CID 119167632) is 1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid is CC(C)c1ccc(C(C)CC(=O)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid?
The InChIKey is DXPMXFYGQYSSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13(2)15-6-8-16(9-7-15)14(3)11-18(21)20-10-4-5-17(12-20)19(22)23/h6-9,13-14,17H,4-5,10-12H2,1-3H3,(H,22,23).
What are the key properties of 1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid?
1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119167632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).