3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid

C14H17FN2O4 — CID 63190371

IUPAC3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1ccc(C(=O)O)cc1F)C1CCCO1
InChIInChI=1S/C14H17FN2O4/c1-8(12-3-2-6-21-12)16-14(20)17-11-5-4-9(13(18)19)7-10(11)15/h4-5,7-8,12H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyISLVAOMKNZQVRE-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.21
Rot. Bonds4

About 3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid

3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 63190371) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
PubChem CID63190371
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1ccc(C(=O)O)cc1F)C1CCCO1
InChIInChI=1S/C14H17FN2O4/c1-8(12-3-2-6-21-12)16-14(20)17-11-5-4-9(13(18)19)7-10(11)15/h4-5,7-8,12H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyISLVAOMKNZQVRE-UHFFFAOYSA-N
XLogP2.21
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198695
4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198516
3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61193817
5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 62074010
1-(2,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6467333
1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 97327842
2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 63724489
1-(2-chloro-4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 86862826
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 95597203
3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide
CID 36978066
1-(2-bromo-5-methoxyphenyl)-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95596162
1-(3-acetylphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 3246785

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid (CID 63190371) is 3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid is CC(NC(=O)Nc1ccc(C(=O)O)cc1F)C1CCCO1.
What is the InChIKey of 3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is ISLVAOMKNZQVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-8(12-3-2-6-21-12)16-14(20)17-11-5-4-9(13(18)19)7-10(11)15/h4-5,7-8,12H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 296.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63190371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).