4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid

C13H14F2N2O4 — CID 82728062

IUPAC4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid
SMILESCC1OCCC1NC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H14F2N2O4/c1-6-10(2-3-21-6)16-13(20)17-11-5-9(15)8(14)4-7(11)12(18)19/h4-6,10H,2-3H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyMVBLLMTYFJVSLY-UHFFFAOYSA-N
MW300.26 g/mol
LogP1.96
Rot. Bonds3

About 4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid

4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid (PubChem CID 82728062) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid
PubChem CID82728062
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid
SMILESCC1OCCC1NC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H14F2N2O4/c1-6-10(2-3-21-6)16-13(20)17-11-5-9(15)8(14)4-7(11)12(18)19/h4-6,10H,2-3H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyMVBLLMTYFJVSLY-UHFFFAOYSA-N
XLogP1.96
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-difluoro-2-(oxan-3-ylcarbamoylamino)benzoic acid
CID 63361376
4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 62866631
2-fluoro-4-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82725770
2-fluoro-5-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82726276
1-(4-acetylphenyl)-3-(2-methyloxolan-3-yl)urea
CID 82736980
5-amino-2-fluoro-N-(2-methyloxolan-3-yl)benzamide
CID 82726014
4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63859698
2,4-difluoro-5-[(2-methyloxolan-3-yl)amino]benzamide
CID 82727285
4,5-dimethoxy-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
CID 62409595
1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 97249638
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
CID 129421262
2-fluoro-6-[(2-methyloxolan-3-yl)amino]benzoic acid
CID 82736541

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid (CID 82728062) is 4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid is CC1OCCC1NC(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid?
The InChIKey is MVBLLMTYFJVSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-6-10(2-3-21-6)16-13(20)17-11-5-9(15)8(14)4-7(11)12(18)19/h4-6,10H,2-3H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid?
4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid has a molecular weight of 300.26 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 82728062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).