3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid

C17H23NO3 — CID 62216098

IUPAC3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCCCC2CCC(=O)O)cc1C
InChIInChI=1S/C17H23NO3/c1-12-6-7-14(11-13(12)2)17(21)18-10-4-3-5-15(18)8-9-16(19)20/h6-7,11,15H,3-5,8-10H2,1-2H3,(H,19,20)
InChIKeyAFTIUMMUSHYRGM-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.16
Rot. Bonds4

About 3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid

3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid (PubChem CID 62216098) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
PubChem CID62216098
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCCCC2CCC(=O)O)cc1C
InChIInChI=1S/C17H23NO3/c1-12-6-7-14(11-13(12)2)17(21)18-10-4-3-5-15(18)8-9-16(19)20/h6-7,11,15H,3-5,8-10H2,1-2H3,(H,19,20)
InChIKeyAFTIUMMUSHYRGM-UHFFFAOYSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2R)-1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 129369081
3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 81458499
1-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549380
3-[(2S)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688675
3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688643
3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 107997829
3-[1-(3-fluoro-5-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 115924049
3-[(2R)-1-(1-methylbenzimidazole-5-carbonyl)piperidin-2-yl]propanoic acid
CID 164641999
3-[(2S)-1-(2-methyl-5-methylsulfonylbenzoyl)piperidin-2-yl]propanoic acid
CID 125118075
2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 81470540
[2-(2-chloroethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63393830
3-[1-[4-(phenylcarbamoyl)benzoyl]piperidin-2-yl]propanoic acid
CID 120536874

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid (CID 62216098) is 3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid is Cc1ccc(C(=O)N2CCCCC2CCC(=O)O)cc1C.
What is the InChIKey of 3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid?
The InChIKey is AFTIUMMUSHYRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-6-7-14(11-13(12)2)17(21)18-10-4-3-5-15(18)8-9-16(19)20/h6-7,11,15H,3-5,8-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid?
3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 62216098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).