1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid

C18H21N3O4 — CID 166304220

IUPAC1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid
SMILESC[C@@H]1CCN(C(=O)Cn2cnc(C(=O)O)c2)C[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C18H21N3O4/c1-12-6-7-21(8-15(12)13-2-4-14(22)5-3-13)17(23)10-20-9-16(18(24)25)19-11-20/h2-5,9,11-12,15,22H,6-8,10H2,1H3,(H,24,25)/t12-,15+/m1/s1
InChIKeyYVYBGUOQXAMVRG-DOMZBBRYSA-N
MW343.38 g/mol
LogP1.94
Rot. Bonds4

About 1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid

1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid (PubChem CID 166304220) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid
PubChem CID166304220
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid
SMILESC[C@@H]1CCN(C(=O)Cn2cnc(C(=O)O)c2)C[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C18H21N3O4/c1-12-6-7-21(8-15(12)13-2-4-14(22)5-3-13)17(23)10-20-9-16(18(24)25)19-11-20/h2-5,9,11-12,15,22H,6-8,10H2,1H3,(H,24,25)/t12-,15+/m1/s1
InChIKeyYVYBGUOQXAMVRG-DOMZBBRYSA-N
XLogP1.94
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid with MolForge

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Related Compounds

2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone
CID 166349781
1-(methylaminomethyl)imidazole-4-carboxylic acid
CID 174926083
[1-(2-aminoethyl)imidazol-4-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107499858
3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid
CID 141028358
1-[2-[(2,3-dimethylpiperidine-1-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497496
1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone
CID 110143096
(2S)-2-hydroxy-1-(4-methyl-3-phenylpiperidin-1-yl)-2-phenylpropan-1-one
CID 154801264
tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
CID 144885917
1-[2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]imidazole-4-carboxylic acid
CID 107495937
5-(3-methyl-4-phenylpiperidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120685797
1-(4-amino-3-methylpiperidin-1-yl)-2-(4-hydroxyphenyl)ethanone
CID 79868676
1-[3-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
CID 123730010

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid (CID 166304220) is 1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid is C[C@@H]1CCN(C(=O)Cn2cnc(C(=O)O)c2)C[C@@H]1c1ccc(O)cc1.
What is the InChIKey of 1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid?
The InChIKey is YVYBGUOQXAMVRG-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-6-7-21(8-15(12)13-2-4-14(22)5-3-13)17(23)10-20-9-16(18(24)25)19-11-20/h2-5,9,11-12,15,22H,6-8,10H2,1H3,(H,24,25)/t12-,15+/m1/s1.
What are the key properties of 1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid?
1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-3-(4-hydroxyphenyl)-4-methylpiperidin-1-yl]-2-oxoethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 166304220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).