1-phenylpiperidine-2,4-dicarboxylic acid

C13H15NO4 — CID 174902187

IUPAC1-phenylpiperidine-2,4-dicarboxylic acid
SMILESO=C(O)C1CCN(c2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C13H15NO4/c15-12(16)9-6-7-14(11(8-9)13(17)18)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,15,16)(H,17,18)
InChIKeyAVVOMSXDQZWSMS-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.44
Rot. Bonds3

About 1-phenylpiperidine-2,4-dicarboxylic acid

1-phenylpiperidine-2,4-dicarboxylic acid (PubChem CID 174902187) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-phenylpiperidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name1-phenylpiperidine-2,4-dicarboxylic acid
PubChem CID174902187
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-phenylpiperidine-2,4-dicarboxylic acid
SMILESO=C(O)C1CCN(c2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C13H15NO4/c15-12(16)9-6-7-14(11(8-9)13(17)18)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,15,16)(H,17,18)
InChIKeyAVVOMSXDQZWSMS-UHFFFAOYSA-N
XLogP1.44
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 57017156
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2-chloro-1-[(2R)-1-phenylazetidin-2-yl]ethanone
CID 164769489
cyclopropyl-[(2R)-1-phenylpyrrolidin-2-yl]methanone
CID 173145770
1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid
CID 106742703
4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114422221
(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941
2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
CID 70283065
(2S)-1-(4-chlorophenyl)piperidine-2-carboxylic acid
CID 58564077
1-[4-(2-methylphenyl)phenyl]pyrrolidine-2-carboxylic acid
CID 142847935
2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid
CID 174437161

Frequently Asked Questions

What is the IUPAC name of 1-phenylpiperidine-2,4-dicarboxylic acid?
The IUPAC name of 1-phenylpiperidine-2,4-dicarboxylic acid (CID 174902187) is 1-phenylpiperidine-2,4-dicarboxylic acid.
What is the SMILES notation for 1-phenylpiperidine-2,4-dicarboxylic acid?
The canonical SMILES for 1-phenylpiperidine-2,4-dicarboxylic acid is O=C(O)C1CCN(c2ccccc2)C(C(=O)O)C1.
What is the InChIKey of 1-phenylpiperidine-2,4-dicarboxylic acid?
The InChIKey is AVVOMSXDQZWSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12(16)9-6-7-14(11(8-9)13(17)18)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,15,16)(H,17,18).
What are the key properties of 1-phenylpiperidine-2,4-dicarboxylic acid?
1-phenylpiperidine-2,4-dicarboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpiperidine-2,4-dicarboxylic acid is sourced from PubChem (CID 174902187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).