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

C12H16FNO3 — CID 60988210

IUPAC3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
SMILESCOc1ccc(F)cc1CN(C)CCC(=O)O
InChIInChI=1S/C12H16FNO3/c1-14(6-5-12(15)16)8-9-7-10(13)3-4-11(9)17-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyDUKORFVSOYHEJH-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.74
Rot. Bonds6

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

3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid (PubChem CID 60988210) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
PubChem CID60988210
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
SMILESCOc1ccc(F)cc1CN(C)CCC(=O)O
InChIInChI=1S/C12H16FNO3/c1-14(6-5-12(15)16)8-9-7-10(13)3-4-11(9)17-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyDUKORFVSOYHEJH-UHFFFAOYSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60838993
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol
CID 115224056
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112518374
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 65063168
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 94691306
N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194745
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 115230942
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223032
methyl 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]-2-methylpropanoate
CID 115128471
5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid
CID 94696058

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid (CID 60988210) is 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid is COc1ccc(F)cc1CN(C)CCC(=O)O.
What is the InChIKey of 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid?
The InChIKey is DUKORFVSOYHEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-14(6-5-12(15)16)8-9-7-10(13)3-4-11(9)17-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid?
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 60988210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).