3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid

C16H24FNO3 — CID 122047157

IUPAC3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)CN(C)CC(C)C(=O)O)cc1F
InChIInChI=1S/C16H24FNO3/c1-11(9-18(3)10-12(2)16(19)20)7-13-5-6-15(21-4)14(17)8-13/h5-6,8,11-12H,7,9-10H2,1-4H3,(H,19,20)
InChIKeyWMURBDHONRKSQS-UHFFFAOYSA-N
MW297.37 g/mol
LogP2.67
Rot. Bonds8

About 3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid

3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid (PubChem CID 122047157) has the molecular formula C16H24FNO3 and a molecular weight of 297.37 g/mol. Its IUPAC name is 3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid
PubChem CID122047157
Molecular FormulaC16H24FNO3
Molecular Weight297.37 g/mol
Exact Mass297.17
IUPAC Name3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)CN(C)CC(C)C(=O)O)cc1F
InChIInChI=1S/C16H24FNO3/c1-11(9-18(3)10-12(2)16(19)20)7-13-5-6-15(21-4)14(17)8-13/h5-6,8,11-12H,7,9-10H2,1-4H3,(H,19,20)
InChIKeyWMURBDHONRKSQS-UHFFFAOYSA-N
XLogP2.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 61130269
4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
CID 115220712
3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 122047160
N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine
CID 54992107
1-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)propan-2-ol
CID 79086997
2-fluoro-1-methoxy-4-[(2R)-2-methylpentyl]benzene
CID 59468307
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
2-(3-fluoro-4-methoxyphenyl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 62334421
3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219611
4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122036126
3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 122120254
2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid
CID 43332376

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid (CID 122047157) is 3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid is COc1ccc(CC(C)CN(C)CC(C)C(=O)O)cc1F.
What is the InChIKey of 3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is WMURBDHONRKSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3/c1-11(9-18(3)10-12(2)16(19)20)7-13-5-6-15(21-4)14(17)8-13/h5-6,8,11-12H,7,9-10H2,1-4H3,(H,19,20).
What are the key properties of 3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid?
3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 297.37 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122047157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).