2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid

C13H18FNO4 — CID 82315016

IUPAC2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid
SMILESCc1cc(C(O)CNC(C(=O)O)C(C)O)ccc1F
InChIInChI=1S/C13H18FNO4/c1-7-5-9(3-4-10(7)14)11(17)6-15-12(8(2)16)13(18)19/h3-5,8,11-12,15-17H,6H2,1-2H3,(H,18,19)
InChIKeyLOUBNCZIZVXPLS-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.59
Rot. Bonds6

About 2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid

2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid (PubChem CID 82315016) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid
PubChem CID82315016
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Name2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid
SMILESCc1cc(C(O)CNC(C(=O)O)C(C)O)ccc1F
InChIInChI=1S/C13H18FNO4/c1-7-5-9(3-4-10(7)14)11(17)6-15-12(8(2)16)13(18)19/h3-5,8,11-12,15-17H,6H2,1-2H3,(H,18,19)
InChIKeyLOUBNCZIZVXPLS-UHFFFAOYSA-N
XLogP0.59
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]acetamide
CID 82113315
2-(4-fluoro-3-methylphenyl)-2-hydroxy-N-(2-methylpropyl)acetamide
CID 82129851
N-[2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]ethyl]acetamide
CID 82314995
N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]cyclopropanecarboxamide
CID 82116875
2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid
CID 110831498
1-(4-fluoro-3-methylphenyl)-2-(propylamino)ethanol
CID 62772558
1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-ol
CID 60929106
methyl 4-(4-fluoro-3-methylphenyl)-4-hydroxybutanoate
CID 62121072
(1R)-2-chloro-1-(4-fluoro-3-methylphenyl)ethanol
CID 93182268
1-(4-fluoro-3-methylphenyl)-2-(2-methylanilino)ethanol
CID 82121205
1-(4-fluoro-3-methylphenyl)-2-(2-methylpropylamino)propan-1-ol
CID 82315033
3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 110838634

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid (CID 82315016) is 2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid is Cc1cc(C(O)CNC(C(=O)O)C(C)O)ccc1F.
What is the InChIKey of 2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid?
The InChIKey is LOUBNCZIZVXPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-7-5-9(3-4-10(7)14)11(17)6-15-12(8(2)16)13(18)19/h3-5,8,11-12,15-17H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid?
2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid has a molecular weight of 271.29 g/mol, XLogP of 0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 82315016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).