4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid

C15H18FNO4 — CID 115438527

IUPAC4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)c(F)c1
InChIInChI=1S/C15H18FNO4/c1-10-2-3-11(12(16)8-10)13(18)17-9-15(14(19)20)4-6-21-7-5-15/h2-3,8H,4-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyAZXHMWVHFAHHGW-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.75
Rot. Bonds4

About 4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115438527) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115438527
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)c(F)c1
InChIInChI=1S/C15H18FNO4/c1-10-2-3-11(12(16)8-10)13(18)17-9-15(14(19)20)4-6-21-7-5-15/h2-3,8H,4-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyAZXHMWVHFAHHGW-UHFFFAOYSA-N
XLogP1.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542234
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
1-[[(2-fluoro-4-hydroxybenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107675104
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-(4-methylphenyl)benzamide
CID 111486212
1-[[(2-hydroxy-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113311867
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438483
1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107794783
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-fluoro-4-methylbenzamide
CID 115456835

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid (CID 115438527) is 4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid is Cc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)c(F)c1.
What is the InChIKey of 4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is AZXHMWVHFAHHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-10-2-3-11(12(16)8-10)13(18)17-9-15(14(19)20)4-6-21-7-5-15/h2-3,8H,4-7,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).