3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid

C17H23NO4 — CID 124686051

IUPAC3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc(CC(=O)N2CCC[C@@H](CCC(=O)O)C2)cc1
InChIInChI=1S/C17H23NO4/c1-22-15-7-4-13(5-8-15)11-16(19)18-10-2-3-14(12-18)6-9-17(20)21/h4-5,7-8,14H,2-3,6,9-12H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyITKIIZUKYZKUMJ-AWEZNQCLSA-N
MW305.37 g/mol
LogP2.34
Rot. Bonds6

About 3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid (PubChem CID 124686051) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
PubChem CID124686051
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc(CC(=O)N2CCC[C@@H](CCC(=O)O)C2)cc1
InChIInChI=1S/C17H23NO4/c1-22-15-7-4-13(5-8-15)11-16(19)18-10-2-3-14(12-18)6-9-17(20)21/h4-5,7-8,14H,2-3,6,9-12H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyITKIIZUKYZKUMJ-AWEZNQCLSA-N
XLogP2.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124688981
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3298248
3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid
CID 124686743
3-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124685255
3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid
CID 124700484
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
2-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62355915
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119483951
2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone
CID 56877144
3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233
3-[(3R)-1-[2-(4-phenylphenyl)acetyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 25452719

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid (CID 124686051) is 3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid is COc1ccc(CC(=O)N2CCC[C@@H](CCC(=O)O)C2)cc1.
What is the InChIKey of 3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid?
The InChIKey is ITKIIZUKYZKUMJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO4/c1-22-15-7-4-13(5-8-15)11-16(19)18-10-2-3-14(12-18)6-9-17(20)21/h4-5,7-8,14H,2-3,6,9-12H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124686051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).