2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid

C17H17FN2O6 — CID 91793884

IUPAC2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1COCC[C@H]1NC(=O)c1cc(=O)[nH]c2ccc(F)cc12
InChIInChI=1S/C17H17FN2O6/c18-9-1-2-12-10(5-9)11(6-15(21)19-12)17(24)20-13-3-4-25-7-14(13)26-8-16(22)23/h1-2,5-6,13-14H,3-4,7-8H2,(H,19,21)(H,20,24)(H,22,23)/t13-,14-/m1/s1
InChIKeyFAXOXJAPKQZIRH-ZIAGYGMSSA-N
MW364.33 g/mol
LogP0.66
Rot. Bonds5

About 2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid

2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid (PubChem CID 91793884) has the molecular formula C17H17FN2O6 and a molecular weight of 364.33 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid
PubChem CID91793884
Molecular FormulaC17H17FN2O6
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Name2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1COCC[C@H]1NC(=O)c1cc(=O)[nH]c2ccc(F)cc12
InChIInChI=1S/C17H17FN2O6/c18-9-1-2-12-10(5-9)11(6-15(21)19-12)17(24)20-13-3-4-25-7-14(13)26-8-16(22)23/h1-2,5-6,13-14H,3-4,7-8H2,(H,19,21)(H,20,24)(H,22,23)/t13-,14-/m1/s1
InChIKeyFAXOXJAPKQZIRH-ZIAGYGMSSA-N
XLogP0.66
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-oxo-1H-quinoline-4-carboxamide
CID 133267535
2-[(3S,4R)-4-[(2-morpholin-4-ylbenzoyl)amino]oxan-3-yl]oxyacetic acid
CID 91793018
N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]-2-oxo-1H-quinoline-4-carboxamide
CID 90647703
2-[(3S,4R)-4-[(4-fluorophenyl)methylsulfonylamino]oxan-3-yl]oxyacetic acid
CID 91774935
2-[(3S,4R)-4-(1,2,3,4-tetrahydroquinoline-8-carbonylamino)oxan-3-yl]oxyacetic acid
CID 91768212
2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid
CID 91779623
2-[(3S,4R)-4-(1H-1,2,4-triazole-5-carbonylamino)oxan-3-yl]oxyacetic acid
CID 91795458
2-[(3S,4R)-4-[(2-ethoxypyridine-3-carbonyl)amino]oxan-3-yl]oxyacetic acid
CID 91783970
2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid
CID 91772656
2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid
CID 91780909
2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid
CID 91784869
6-methyl-2-oxo-N-(oxolan-3-ylmethyl)-1H-quinoline-4-carboxamide
CID 121499260

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid (CID 91793884) is 2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid is O=C(O)CO[C@@H]1COCC[C@H]1NC(=O)c1cc(=O)[nH]c2ccc(F)cc12.
What is the InChIKey of 2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid?
The InChIKey is FAXOXJAPKQZIRH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H17FN2O6/c18-9-1-2-12-10(5-9)11(6-15(21)19-12)17(24)20-13-3-4-25-7-14(13)26-8-16(22)23/h1-2,5-6,13-14H,3-4,7-8H2,(H,19,21)(H,20,24)(H,22,23)/t13-,14-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid?
2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid has a molecular weight of 364.33 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 91793884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).