3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid

C13H16FNO4 — CID 116959348

IUPAC3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
SMILESCNC(c1cc(F)ccc1OC)C1(C(=O)O)COC1
InChIInChI=1S/C13H16FNO4/c1-15-11(13(12(16)17)6-19-7-13)9-5-8(14)3-4-10(9)18-2/h3-5,11,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyZDAWFCIQJKYRKT-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.20
Rot. Bonds5

About 3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid

3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid (PubChem CID 116959348) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
PubChem CID116959348
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
SMILESCNC(c1cc(F)ccc1OC)C1(C(=O)O)COC1
InChIInChI=1S/C13H16FNO4/c1-15-11(13(12(16)17)6-19-7-13)9-5-8(14)3-4-10(9)18-2/h3-5,11,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyZDAWFCIQJKYRKT-UHFFFAOYSA-N
XLogP1.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958937
3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959346
3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959359
3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116944602
1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944054
1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943063
[1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutyl]methanol
CID 116959013
1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]-N,N-dimethylcyclopentan-1-amine
CID 82769632
1-[(5-ethyl-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958159
N-(5-fluoro-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185186
[(5-fluoro-2-methoxyphenyl)-(1-methylcyclopropyl)methyl]hydrazine
CID 105253466
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid (CID 116959348) is 3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid is CNC(c1cc(F)ccc1OC)C1(C(=O)O)COC1.
What is the InChIKey of 3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
The InChIKey is ZDAWFCIQJKYRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-15-11(13(12(16)17)6-19-7-13)9-5-8(14)3-4-10(9)18-2/h3-5,11,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid has a molecular weight of 269.27 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116959348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).