3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid

C15H19NO4 — CID 110480149

IUPAC3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid
SMILESCOc1ccc(C2CCN(C(=O)CC(=O)O)CC2)cc1
InChIInChI=1S/C15H19NO4/c1-20-13-4-2-11(3-5-13)12-6-8-16(9-7-12)14(17)10-15(18)19/h2-5,12H,6-10H2,1H3,(H,18,19)
InChIKeyQGMINSBDDCNGLD-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.88
Rot. Bonds4

About 3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid

3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid (PubChem CID 110480149) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid
PubChem CID110480149
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid
SMILESCOc1ccc(C2CCN(C(=O)CC(=O)O)CC2)cc1
InChIInChI=1S/C15H19NO4/c1-20-13-4-2-11(3-5-13)12-6-8-16(9-7-12)14(17)10-15(18)19/h2-5,12H,6-10H2,1H3,(H,18,19)
InChIKeyQGMINSBDDCNGLD-UHFFFAOYSA-N
XLogP1.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82133438
4-hydroxy-1-[4-(4-methoxyphenyl)piperidin-1-yl]butan-1-one
CID 110480304
1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 136529409
(2R)-2-amino-1-[4-(4-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 119322388
2-cyclopentyl-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 93480750
N-(4-hydroxyphenyl)-4-(4-methoxyphenyl)piperidine-1-carboxamide
CID 71166547
N-[2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 95301942
(2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 119313373
3-(4-methoxyphenyl)-N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142828
2-(2,4-dimethoxyphenyl)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]ethanone
CID 47018500
cyclobutyl-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480734
2-cyclopentyl-N-[2-[(3R)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 95351155

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid (CID 110480149) is 3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid is COc1ccc(C2CCN(C(=O)CC(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid?
The InChIKey is QGMINSBDDCNGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-20-13-4-2-11(3-5-13)12-6-8-16(9-7-12)14(17)10-15(18)19/h2-5,12H,6-10H2,1H3,(H,18,19).
What are the key properties of 3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid?
3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 110480149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).