(3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid

C13H15FN2O4 — CID 151206009

IUPAC(3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid
SMILESCNC(=O)c1ccc(N[C@@]2(C(=O)O)CCOC2)cc1F
InChIInChI=1S/C13H15FN2O4/c1-15-11(17)9-3-2-8(6-10(9)14)16-13(12(18)19)4-5-20-7-13/h2-3,6,16H,4-5,7H2,1H3,(H,15,17)(H,18,19)/t13-/m0/s1
InChIKeyNJHCIBROMMLIDI-ZDUSSCGKSA-N
MW282.27 g/mol
LogP0.84
Rot. Bonds4

About (3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid

(3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid (PubChem CID 151206009) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid
PubChem CID151206009
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name(3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid
SMILESCNC(=O)c1ccc(N[C@@]2(C(=O)O)CCOC2)cc1F
InChIInChI=1S/C13H15FN2O4/c1-15-11(17)9-3-2-8(6-10(9)14)16-13(12(18)19)4-5-20-7-13/h2-3,6,16H,4-5,7H2,1H3,(H,15,17)(H,18,19)/t13-/m0/s1
InChIKeyNJHCIBROMMLIDI-ZDUSSCGKSA-N
XLogP0.84
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[4-(butyrylamino)benzoyl]glycinate
CID 2201382
(2S)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]butanedioic acid
CID 9798528
2-((3-Fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methylpropanoic acid
CID 67106897
methyl N-[4-(pentanoylamino)benzoyl]glycinate
CID 2211986
(2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid
CID 10642580
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 147272202
4-Acetylaminohippuric acid
CID 160605
1-((3-Fluoro-4-((methylamino)carbonyl)phenyl)amino)cyclobutanecarboxylic acid
CID 90285493
Ethyl 2-[(4-acetamidophenyl)formamido]acetate
CID 2841838
1-(N-(3-fluoro-4-(methylcarbamoyl)phenyl)formamido)cyclobutane-1-carboxylic acid
CID 169409452
Methyl 2-{[4-(propanoylamino)phenyl]carbonylamino}acetate
CID 2985304
N-(4-methylcarbamoylphenyl) glycine
CID 17914893

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid?
The IUPAC name of (3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid (CID 151206009) is (3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid?
The canonical SMILES for (3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid is CNC(=O)c1ccc(N[C@@]2(C(=O)O)CCOC2)cc1F.
What is the InChIKey of (3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid?
The InChIKey is NJHCIBROMMLIDI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-15-11(17)9-3-2-8(6-10(9)14)16-13(12(18)19)4-5-20-7-13/h2-3,6,16H,4-5,7H2,1H3,(H,15,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid?
(3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid has a molecular weight of 282.27 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylic acid is sourced from PubChem (CID 151206009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).