3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid

C17H21NO4 — CID 124681890

IUPAC3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
SMILESCC(=O)c1ccc(C(=O)N2CCC[C@@H](CCC(=O)O)C2)cc1
InChIInChI=1S/C17H21NO4/c1-12(19)14-5-7-15(8-6-14)17(22)18-10-2-3-13(11-18)4-9-16(20)21/h5-8,13H,2-4,9-11H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyCTWXDWCHXXMJDR-ZDUSSCGKSA-N
MW303.36 g/mol
LogP2.61
Rot. Bonds5

About 3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid

3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid (PubChem CID 124681890) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
PubChem CID124681890
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
SMILESCC(=O)c1ccc(C(=O)N2CCC[C@@H](CCC(=O)O)C2)cc1
InChIInChI=1S/C17H21NO4/c1-12(19)14-5-7-15(8-6-14)17(22)18-10-2-3-13(11-18)4-9-16(20)21/h5-8,13H,2-4,9-11H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyCTWXDWCHXXMJDR-ZDUSSCGKSA-N
XLogP2.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
CID 90649672
3-[(3S)-1-(1-methyl-6-oxopyridine-3-carbonyl)piperidin-3-yl]propanoic acid
CID 124697707
3-[(3R)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 95031817
3-[1-(6-bromonaphthalene-2-carbonyl)piperidin-3-yl]propanoic acid
CID 120689631
3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid
CID 103219048
3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 146109373
3-[1-[6-(methylcarbamoyl)pyridine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 120536442
3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 107670760
3-[(3R)-1-(2-phenylpyrimidine-5-carbonyl)piperidin-3-yl]propanoic acid
CID 124702008
3-[(3S)-1-(1-methylbenzotriazole-5-carbonyl)piperidin-3-yl]propanoic acid
CID 124698579
3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 42462767
3-[1-[2-(aminomethyl)pyridine-4-carbonyl]piperidin-3-yl]propanoic acid
CID 114326388

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid (CID 124681890) is 3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid is CC(=O)c1ccc(C(=O)N2CCC[C@@H](CCC(=O)O)C2)cc1.
What is the InChIKey of 3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid?
The InChIKey is CTWXDWCHXXMJDR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12(19)14-5-7-15(8-6-14)17(22)18-10-2-3-13(11-18)4-9-16(20)21/h5-8,13H,2-4,9-11H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid?
3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124681890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).