4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid

C15H18FNO4 — CID 115438203

IUPAC4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(Cc1cccc(F)c1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H18FNO4/c16-12-3-1-2-11(8-12)9-13(18)17-10-15(14(19)20)4-6-21-7-5-15/h1-3,8H,4-7,9-10H2,(H,17,18)(H,19,20)
InChIKeyFHOAINBGQPDNDB-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.37
Rot. Bonds5

About 4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 115438203) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID115438203
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(Cc1cccc(F)c1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H18FNO4/c16-12-3-1-2-11(8-12)9-13(18)17-10-15(14(19)20)4-6-21-7-5-15/h1-3,8H,4-7,9-10H2,(H,17,18)(H,19,20)
InChIKeyFHOAINBGQPDNDB-UHFFFAOYSA-N
XLogP1.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 110739567
4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541531
2-(3-fluorophenyl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]acetamide
CID 124679635
4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542701
4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid
CID 120543231
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471
4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542026
4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid
CID 113309985
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 115438559
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311970
2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide
CID 86874981

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid (CID 115438203) is 4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid is O=C(Cc1cccc(F)c1)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is FHOAINBGQPDNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c16-12-3-1-2-11(8-12)9-13(18)17-10-15(14(19)20)4-6-21-7-5-15/h1-3,8H,4-7,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).