3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid

C12H16FNO3 — CID 104644214

IUPAC3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(NCC(C)(O)C(=O)O)c1ccccc1F
InChIInChI=1S/C12H16FNO3/c1-8(9-5-3-4-6-10(9)13)14-7-12(2,17)11(15)16/h3-6,8,14,17H,7H2,1-2H3,(H,15,16)
InChIKeyVDEICKIWVFCHEB-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.31
Rot. Bonds5

About 3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid

3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 104644214) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID104644214
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(NCC(C)(O)C(=O)O)c1ccccc1F
InChIInChI=1S/C12H16FNO3/c1-8(9-5-3-4-6-10(9)13)14-7-12(2,17)11(15)16/h3-6,8,14,17H,7H2,1-2H3,(H,15,16)
InChIKeyVDEICKIWVFCHEB-UHFFFAOYSA-N
XLogP1.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-phenylethanamine
CID 104893371
3-[1-(2-fluorophenyl)ethylamino]propanoic acid
CID 43087232
2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 114998260
2-hydroxy-2-methyl-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 104643956
2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 16770602
3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 104644855
4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103257457
2-[1-(2-fluorophenyl)ethylamino]-N-methylacetamide
CID 43214691
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 113436567
tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]propanoate
CID 103257452
3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid
CID 59455612
2-hydroxy-2-methyl-3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 104644812

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid (CID 104644214) is 3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid is CC(NCC(C)(O)C(=O)O)c1ccccc1F.
What is the InChIKey of 3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is VDEICKIWVFCHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-8(9-5-3-4-6-10(9)13)14-7-12(2,17)11(15)16/h3-6,8,14,17H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid?
3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 104644214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).