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

C17H23NO4 — CID 124688981

IUPAC3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
SMILESCOc1cccc(CC(=O)N2CCC[C@@H](CCC(=O)O)C2)c1
InChIInChI=1S/C17H23NO4/c1-22-15-6-2-4-14(10-15)11-16(19)18-9-3-5-13(12-18)7-8-17(20)21/h2,4,6,10,13H,3,5,7-9,11-12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyBOQKCAOWDRFOPQ-ZDUSSCGKSA-N
MW305.37 g/mol
LogP2.34
Rot. Bonds6

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

3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid (PubChem CID 124688981) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
PubChem CID124688981
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
SMILESCOc1cccc(CC(=O)N2CCC[C@@H](CCC(=O)O)C2)c1
InChIInChI=1S/C17H23NO4/c1-22-15-6-2-4-14(10-15)11-16(19)18-9-3-5-13(12-18)7-8-17(20)21/h2,4,6,10,13H,3,5,7-9,11-12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyBOQKCAOWDRFOPQ-ZDUSSCGKSA-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

1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 120727726
3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124686051
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119464795
N-[(3-methoxyphenyl)methyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]propanamide
CID 45218064
3-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124685255
2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone
CID 95894928
methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42558151
2-(3-methoxyphenyl)-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 53150064
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787
3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 42455323

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid (CID 124688981) is 3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid is COc1cccc(CC(=O)N2CCC[C@@H](CCC(=O)O)C2)c1.
What is the InChIKey of 3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid?
The InChIKey is BOQKCAOWDRFOPQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23NO4/c1-22-15-6-2-4-14(10-15)11-16(19)18-9-3-5-13(12-18)7-8-17(20)21/h2,4,6,10,13H,3,5,7-9,11-12H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[2-(3-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-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124688981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).