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

C12H16FNO3 — CID 103258732

IUPAC4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](NCC(O)CC(=O)O)c1cccc(F)c1
InChIInChI=1S/C12H16FNO3/c1-8(9-3-2-4-10(13)5-9)14-7-11(15)6-12(16)17/h2-5,8,11,14-15H,6-7H2,1H3,(H,16,17)/t8-,11?/m1/s1
InChIKeyGZCIRQYRZHLRFI-RZZZFEHKSA-N
MW241.26 g/mol
LogP1.31
Rot. Bonds6

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

4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid (PubChem CID 103258732) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
PubChem CID103258732
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](NCC(O)CC(=O)O)c1cccc(F)c1
InChIInChI=1S/C12H16FNO3/c1-8(9-3-2-4-10(13)5-9)14-7-11(15)6-12(16)17/h2-5,8,11,14-15H,6-7H2,1H3,(H,16,17)/t8-,11?/m1/s1
InChIKeyGZCIRQYRZHLRFI-RZZZFEHKSA-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

(2R)-1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 93081927
3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanoic acid
CID 81351937
2-acetamido-3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propanoic acid
CID 81365356
1-[1-(3-fluorophenyl)ethylamino]-3-(2-methoxyethoxy)propan-2-ol
CID 106989658
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid
CID 64894767
1-cyclopentyl-3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 103158093
3-ethyl-1-[1-(3-fluorophenyl)ethylamino]pentan-2-ol
CID 113261396
methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate
CID 103245889
2-[1-(3-fluorophenyl)ethylamino]-N-(3-methylbutan-2-yl)acetamide
CID 60694421
3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid
CID 103246096

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid (CID 103258732) is 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid is C[C@@H](NCC(O)CC(=O)O)c1cccc(F)c1.
What is the InChIKey of 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid?
The InChIKey is GZCIRQYRZHLRFI-RZZZFEHKSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-8(9-3-2-4-10(13)5-9)14-7-11(15)6-12(16)17/h2-5,8,11,14-15H,6-7H2,1H3,(H,16,17)/t8-,11?/m1/s1.
What are the key properties of 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid?
4-[[(1R)-1-(3-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-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 103258732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).