(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid

C13H18FNO3 — CID 125443485

IUPAC(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
SMILESCC[C@H](C(=O)O)N(C)Cc1ccc(F)c(OC)c1
InChIInChI=1S/C13H18FNO3/c1-4-11(13(16)17)15(2)8-9-5-6-10(14)12(7-9)18-3/h5-7,11H,4,8H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyNMTUXBZIQMQEAW-LLVKDONJSA-N
MW255.29 g/mol
LogP2.13
Rot. Bonds6

About (2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid

(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid (PubChem CID 125443485) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is (2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
PubChem CID125443485
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
SMILESCC[C@H](C(=O)O)N(C)Cc1ccc(F)c(OC)c1
InChIInChI=1S/C13H18FNO3/c1-4-11(13(16)17)15(2)8-9-5-6-10(14)12(7-9)18-3/h5-7,11H,4,8H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyNMTUXBZIQMQEAW-LLVKDONJSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid
CID 65068401
2-[(3,5-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 65068399
2-[(4-fluoro-3-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropanoic acid
CID 167877093
2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid
CID 65068207
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid
CID 114242420
2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 65339124
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one
CID 62023874
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid
CID 65067942
2-(3,4-dichlorophenyl)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]ethanol
CID 66788807
(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 54204153
2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid
CID 122036778
3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 110834529

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid?
The IUPAC name of (2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid (CID 125443485) is (2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for (2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid is CC[C@H](C(=O)O)N(C)Cc1ccc(F)c(OC)c1.
What is the InChIKey of (2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid?
The InChIKey is NMTUXBZIQMQEAW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-4-11(13(16)17)15(2)8-9-5-6-10(14)12(7-9)18-3/h5-7,11H,4,8H2,1-3H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid?
(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 125443485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).