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

C12H16FNO3 — CID 62637971

IUPAC2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
SMILESCOc1ccc(F)cc1CN(C)C(C)C(=O)O
InChIInChI=1S/C12H16FNO3/c1-8(12(15)16)14(2)7-9-6-10(13)4-5-11(9)17-3/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyYTHKWEHTIGOMCA-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.74
Rot. Bonds5

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

2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid (PubChem CID 62637971) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
PubChem CID62637971
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
SMILESCOc1ccc(F)cc1CN(C)C(C)C(=O)O
InChIInChI=1S/C12H16FNO3/c1-8(12(15)16)14(2)7-9-6-10(13)4-5-11(9)17-3/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyYTHKWEHTIGOMCA-UHFFFAOYSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042003
2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 105372419
2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 117041938
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912726
3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60838993
N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194745
2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497
(2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 96664419
3-[ethyl-[(5-fluoro-2-methoxyphenyl)methyl]amino]butanoic acid
CID 62827812
2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid
CID 122036778
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128249

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid (CID 62637971) is 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid is COc1ccc(F)cc1CN(C)C(C)C(=O)O.
What is the InChIKey of 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid?
The InChIKey is YTHKWEHTIGOMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-8(12(15)16)14(2)7-9-6-10(13)4-5-11(9)17-3/h4-6,8H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid?
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 62637971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).