2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid

C13H16FNO3 — CID 114242420

IUPAC2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid
SMILESC=CC(C(=O)O)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C13H16FNO3/c1-4-11(13(16)17)15(2)8-9-5-6-12(18-3)10(14)7-9/h4-7,11H,1,8H2,2-3H3,(H,16,17)
InChIKeySUNCXQORFZYNKL-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.91
Rot. Bonds6

About 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid

2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid (PubChem CID 114242420) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid
PubChem CID114242420
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid
SMILESC=CC(C(=O)O)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C13H16FNO3/c1-4-11(13(16)17)15(2)8-9-5-6-12(18-3)10(14)7-9/h4-7,11H,1,8H2,2-3H3,(H,16,17)
InChIKeySUNCXQORFZYNKL-UHFFFAOYSA-N
XLogP1.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one
CID 62023874
2-[benzyl(methyl)amino]but-3-enoic acid
CID 130492243
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-phenylacetamide
CID 51981788
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78795725
(2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 9432288
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-phenylpropanamide
CID 18191621
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
(2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 8681047
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 18088306
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 60839990
(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 125443485

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid (CID 114242420) is 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid is C=CC(C(=O)O)N(C)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid?
The InChIKey is SUNCXQORFZYNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-4-11(13(16)17)15(2)8-9-5-6-12(18-3)10(14)7-9/h4-7,11H,1,8H2,2-3H3,(H,16,17).
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid?
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid is sourced from PubChem (CID 114242420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).