1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid

C17H23NO3 — CID 119176322

IUPAC1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid
SMILESCC(C)(CC(=O)N1CCCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(2,13-8-4-3-5-9-13)12-15(19)18-11-7-6-10-14(18)16(20)21/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,20,21)
InChIKeySBJOSCDDAMSUPF-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.82
Rot. Bonds4

About 1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid

1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid (PubChem CID 119176322) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid
PubChem CID119176322
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid
SMILESCC(C)(CC(=O)N1CCCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(2,13-8-4-3-5-9-13)12-15(19)18-11-7-6-10-14(18)16(20)21/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,20,21)
InChIKeySBJOSCDDAMSUPF-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methyl-4-phenylpentanoyl)piperidine-2-carboxylic acid
CID 120514917
1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one
CID 119436820
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 10861156
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
(2S)-1-[2-(2-phenylethylamino)acetyl]piperidine-2-carboxylic acid
CID 22958470
1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373
(2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79034352
1-(2-naphthalen-1-ylacetyl)piperidine-2-carboxylic acid
CID 43822910
1-(3-phenoxypropanoyl)azepane-2-carboxylic acid
CID 64559753
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-2-carboxylic acid
CID 43239840
1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid
CID 64561727
1-[3-[methyl(phenylmethoxycarbonyl)amino]propanoyl]piperidine-2-carboxylic acid
CID 166316891

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid (CID 119176322) is 1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid is CC(C)(CC(=O)N1CCCCC1C(=O)O)c1ccccc1.
What is the InChIKey of 1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid?
The InChIKey is SBJOSCDDAMSUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,13-8-4-3-5-9-13)12-15(19)18-11-7-6-10-14(18)16(20)21/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,20,21).
What are the key properties of 1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid?
1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 119176322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).