4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid

C14H16FNO4 — CID 136552063

IUPAC4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid
SMILESCC1(C)CC(NC(=O)c2ccc(C(=O)O)cc2F)CO1
InChIInChI=1S/C14H16FNO4/c1-14(2)6-9(7-20-14)16-12(17)10-4-3-8(13(18)19)5-11(10)15/h3-5,9H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVRCNPXFQZXHEOU-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.82
Rot. Bonds3

About 4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid

4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid (PubChem CID 136552063) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid
PubChem CID136552063
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid
SMILESCC1(C)CC(NC(=O)c2ccc(C(=O)O)cc2F)CO1
InChIInChI=1S/C14H16FNO4/c1-14(2)6-9(7-20-14)16-12(17)10-4-3-8(13(18)19)5-11(10)15/h3-5,9H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVRCNPXFQZXHEOU-UHFFFAOYSA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-5,5-dimethyloxolan-3-yl]benzamide
CID 11138618
3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid
CID 136552064
4-[3-[(5,5-dimethyloxolan-3-yl)amino]-3-oxopropyl]benzoic acid
CID 136552062
2,4-difluoro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 37031230
N-(2,2-dimethyloxan-4-yl)-4-hydroxy-2-methylbenzamide
CID 103867319
8-[(3-fluoro-4-methylbenzoyl)amino]-5-oxaspiro[3.5]nonane-2-carboxylic acid
CID 154782864
4-[[2-fluoro-4-(4-methylphenyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 119230033
1-benzyl-3-(5,5-dimethyloxolan-3-yl)urea
CID 130792779
3-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoic acid
CID 103968357
3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 120551121
4-bromo-N-(3,5-dimethylcyclohexyl)-2-fluorobenzamide
CID 64722332
N-[[5-[(2,4-difluorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-2,4-difluorobenzamide
CID 4142011

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid (CID 136552063) is 4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid is CC1(C)CC(NC(=O)c2ccc(C(=O)O)cc2F)CO1.
What is the InChIKey of 4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid?
The InChIKey is VRCNPXFQZXHEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-14(2)6-9(7-20-14)16-12(17)10-4-3-8(13(18)19)5-11(10)15/h3-5,9H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid?
4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid has a molecular weight of 281.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyloxolan-3-yl)carbamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 136552063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).