4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid

C14H17FN2O4 — CID 63705581

IUPAC4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCOCC1)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H17FN2O4/c15-11-2-1-10(13(18)19)7-12(11)17-14(20)16-8-9-3-5-21-6-4-9/h1-2,7,9H,3-6,8H2,(H,18,19)(H2,16,17,20)
InChIKeyYRQSUIPCRDRTNC-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.07
Rot. Bonds4

About 4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid

4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid (PubChem CID 63705581) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
PubChem CID63705581
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCOCC1)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H17FN2O4/c15-11-2-1-10(13(18)19)7-12(11)17-14(20)16-8-9-3-5-21-6-4-9/h1-2,7,9H,3-6,8H2,(H,18,19)(H2,16,17,20)
InChIKeyYRQSUIPCRDRTNC-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912997
4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid
CID 43728204
1-(cyclopropylmethyl)-3-(2,5-difluorophenyl)urea
CID 3873240
1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912758
1-(5-chloro-2-hydroxyphenyl)-3-(oxan-4-ylmethyl)urea
CID 108912841
3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
CID 61202693
4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 107813963
4-fluoro-3-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
CID 61203150
4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid
CID 107813964
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
CID 61192584
3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid
CID 107297502
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid (CID 63705581) is 4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid is O=C(NCC1CCOCC1)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is YRQSUIPCRDRTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c15-11-2-1-10(13(18)19)7-12(11)17-14(20)16-8-9-3-5-21-6-4-9/h1-2,7,9H,3-6,8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid?
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 296.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63705581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).