3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid

C16H21NO4 — CID 107670760

IUPAC3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid
SMILESCc1cc(O)ccc1C(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-11-9-13(18)5-6-14(11)16(21)17-8-2-3-12(10-17)4-7-15(19)20/h5-6,9,12,18H,2-4,7-8,10H2,1H3,(H,19,20)
InChIKeyHVGXSGMVBISYSM-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.42
Rot. Bonds4

About 3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid

3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid (PubChem CID 107670760) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid
PubChem CID107670760
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid
SMILESCc1cc(O)ccc1C(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-11-9-13(18)5-6-14(11)16(21)17-8-2-3-12(10-17)4-7-15(19)20/h5-6,9,12,18H,2-4,7-8,10H2,1H3,(H,19,20)
InChIKeyHVGXSGMVBISYSM-UHFFFAOYSA-N
XLogP2.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 146109373
3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540
(4-hydroxy-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103863645
3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid
CID 91795487
3-[(3R)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 95031817
(2,4-dimethylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62373006
3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
CID 124681890
3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid
CID 124684718
[3-(dimethylamino)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 103863767
(4-hydroxy-2-methylphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 103865425
(4-fluoro-2-methylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 112706029
3-[(3R)-1-(1,6-dimethyl-4-oxopyridine-3-carbonyl)piperidin-3-yl]propanoic acid
CID 125435416

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid (CID 107670760) is 3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid is Cc1cc(O)ccc1C(=O)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid?
The InChIKey is HVGXSGMVBISYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-9-13(18)5-6-14(11)16(21)17-8-2-3-12(10-17)4-7-15(19)20/h5-6,9,12,18H,2-4,7-8,10H2,1H3,(H,19,20).
What are the key properties of 3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid?
3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 107670760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).