4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid

C12H16FNO3 — CID 103257457

IUPAC4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](NCC(O)CC(=O)O)c1ccccc1F
InChIInChI=1S/C12H16FNO3/c1-8(10-4-2-3-5-11(10)13)14-7-9(15)6-12(16)17/h2-5,8-9,14-15H,6-7H2,1H3,(H,16,17)/t8-,9?/m1/s1
InChIKeyQXGYEDKARBSGSZ-VEDVMXKPSA-N
MW241.26 g/mol
LogP1.31
Rot. Bonds6

About 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid

4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid (PubChem CID 103257457) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
PubChem CID103257457
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](NCC(O)CC(=O)O)c1ccccc1F
InChIInChI=1S/C12H16FNO3/c1-8(10-4-2-3-5-11(10)13)14-7-9(15)6-12(16)17/h2-5,8-9,14-15H,6-7H2,1H3,(H,16,17)/t8-,9?/m1/s1
InChIKeyQXGYEDKARBSGSZ-VEDVMXKPSA-N
XLogP1.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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

1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]butan-2-ol
CID 81379720
3-[1-(2-fluorophenyl)ethylamino]propane-1,2-diol
CID 60632523
1-(dimethylamino)-3-[1-(2-fluorophenyl)ethylamino]propan-2-ol
CID 54964766
3-[1-(2-fluorophenyl)ethylamino]propanoic acid
CID 43087232
1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 81379953
1-(2-chlorophenyl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanol
CID 81380433
1-(2,6-difluorophenyl)-2-[1-(2-fluorophenyl)ethylamino]ethanol
CID 60979791
4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid
CID 81380068
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103258732
2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 16770602
2-ethyl-N-[1-(2-fluorophenyl)ethyl]butan-1-amine
CID 60664124
2-[1-(2-fluorophenyl)ethylamino]-N-methylacetamide
CID 43214691

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid (CID 103257457) is 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid is C[C@@H](NCC(O)CC(=O)O)c1ccccc1F.
What is the InChIKey of 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid?
The InChIKey is QXGYEDKARBSGSZ-VEDVMXKPSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-8(10-4-2-3-5-11(10)13)14-7-9(15)6-12(16)17/h2-5,8-9,14-15H,6-7H2,1H3,(H,16,17)/t8-,9?/m1/s1.
What are the key properties of 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid?
4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 103257457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).