3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid

C12H14FNO4 — CID 117390637

IUPAC3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
SMILESCOC(=O)c1cc(C(N)CC(=O)O)cc(F)c1C
InChIInChI=1S/C12H14FNO4/c1-6-8(12(17)18-2)3-7(4-9(6)13)10(14)5-11(15)16/h3-4,10H,5,14H2,1-2H3,(H,15,16)
InChIKeyGCQLMHKNCZRHJH-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.40
Rot. Bonds4

About 3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid

3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid (PubChem CID 117390637) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
PubChem CID117390637
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
SMILESCOC(=O)c1cc(C(N)CC(=O)O)cc(F)c1C
InChIInChI=1S/C12H14FNO4/c1-6-8(12(17)18-2)3-7(4-9(6)13)10(14)5-11(15)16/h3-4,10H,5,14H2,1-2H3,(H,15,16)
InChIKeyGCQLMHKNCZRHJH-UHFFFAOYSA-N
XLogP1.40
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid
CID 117395773
3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117449817
methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 117393527
4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid
CID 117430629
4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117459284
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid
CID 117408979
4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid
CID 117388529
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325
4-amino-4-(3-fluoro-5-methoxy-4-methylphenyl)butanoic acid
CID 115006091
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid (CID 117390637) is 3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid is COC(=O)c1cc(C(N)CC(=O)O)cc(F)c1C.
What is the InChIKey of 3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid?
The InChIKey is GCQLMHKNCZRHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-6-8(12(17)18-2)3-7(4-9(6)13)10(14)5-11(15)16/h3-4,10H,5,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid?
3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid is sourced from PubChem (CID 117390637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).