2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid

C15H19NO4 — CID 114678070

IUPAC2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid
SMILESCC1CN(C(=O)Cc2ccccc2C(=O)O)CCC1O
InChIInChI=1S/C15H19NO4/c1-10-9-16(7-6-13(10)17)14(18)8-11-4-2-3-5-12(11)15(19)20/h2-5,10,13,17H,6-9H2,1H3,(H,19,20)
InChIKeyPPWGXNALVZGOSK-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.16
Rot. Bonds3

About 2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid

2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid (PubChem CID 114678070) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid
PubChem CID114678070
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid
SMILESCC1CN(C(=O)Cc2ccccc2C(=O)O)CCC1O
InChIInChI=1S/C15H19NO4/c1-10-9-16(7-6-13(10)17)14(18)8-11-4-2-3-5-12(11)15(19)20/h2-5,10,13,17H,6-9H2,1H3,(H,19,20)
InChIKeyPPWGXNALVZGOSK-UHFFFAOYSA-N
XLogP1.16
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601774
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 103531291
2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601679
2-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 103932666
2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid
CID 129394712
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid
CID 66545464
2-[2-(aminomethyl)phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone
CID 81322086
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 114680336
2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
CID 115923875
2-bromo-N-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 114680413
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone
CID 114683823
2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114678152

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid (CID 114678070) is 2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid is CC1CN(C(=O)Cc2ccccc2C(=O)O)CCC1O.
What is the InChIKey of 2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid?
The InChIKey is PPWGXNALVZGOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-9-16(7-6-13(10)17)14(18)8-11-4-2-3-5-12(11)15(19)20/h2-5,10,13,17H,6-9H2,1H3,(H,19,20).
What are the key properties of 2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid?
2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 114678070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).