2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid

C15H19FN2O4 — CID 119034038

IUPAC2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid
SMILESCC(NC(=O)C(=O)O)c1cc(F)ccc1N1CCC(O)CC1
InChIInChI=1S/C15H19FN2O4/c1-9(17-14(20)15(21)22)12-8-10(16)2-3-13(12)18-6-4-11(19)5-7-18/h2-3,8-9,11,19H,4-7H2,1H3,(H,17,20)(H,21,22)
InChIKeyLWXMWGMOHWJNDF-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.05
Rot. Bonds3

About 2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid

2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid (PubChem CID 119034038) has the molecular formula C15H19FN2O4 and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid
PubChem CID119034038
Molecular FormulaC15H19FN2O4
Molecular Weight310.33 g/mol
Exact Mass310.13
IUPAC Name2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid
SMILESCC(NC(=O)C(=O)O)c1cc(F)ccc1N1CCC(O)CC1
InChIInChI=1S/C15H19FN2O4/c1-9(17-14(20)15(21)22)12-8-10(16)2-3-13(12)18-6-4-11(19)5-7-18/h2-3,8-9,11,19H,4-7H2,1H3,(H,17,20)(H,21,22)
InChIKeyLWXMWGMOHWJNDF-UHFFFAOYSA-N
XLogP1.05
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(1R)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]urea
CID 95760153
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-2-methylpyrazole-3-carboxamide
CID 71921965
1-[(1R)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-(2-methoxyethyl)urea
CID 95760155
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 111696050
N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 97020577
N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 97052098
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 71921969
(2S)-N-[(1R)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-2-methylpiperidine-2-carboxamide
CID 124691177
(2R)-N-[(1R)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 124688498
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-methylimidazo[1,5-a]pyridine-6-carboxamide
CID 126797853
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-1H-indazole-3-carboxamide
CID 139012691
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide
CID 138996162

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid?
The IUPAC name of 2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid (CID 119034038) is 2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid is CC(NC(=O)C(=O)O)c1cc(F)ccc1N1CCC(O)CC1.
What is the InChIKey of 2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid?
The InChIKey is LWXMWGMOHWJNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O4/c1-9(17-14(20)15(21)22)12-8-10(16)2-3-13(12)18-6-4-11(19)5-7-18/h2-3,8-9,11,19H,4-7H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid?
2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid has a molecular weight of 310.33 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid is sourced from PubChem (CID 119034038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).