(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid

C11H14FNO2 — CID 69228997

IUPAC(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid
SMILESC[C@@H](CC(=O)O)NCc1ccc(F)cc1
InChIInChI=1S/C11H14FNO2/c1-8(6-11(14)15)13-7-9-2-4-10(12)5-3-9/h2-5,8,13H,6-7H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyATDUQTKIUQYPGG-QMMMGPOBSA-N
MW211.24 g/mol
LogP1.78
Rot. Bonds5

About (3S)-3-[(4-fluorophenyl)methylamino]butanoic acid

(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid (PubChem CID 69228997) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is (3S)-3-[(4-fluorophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid
PubChem CID69228997
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Name(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid
SMILESC[C@@H](CC(=O)O)NCc1ccc(F)cc1
InChIInChI=1S/C11H14FNO2/c1-8(6-11(14)15)13-7-9-2-4-10(12)5-3-9/h2-5,8,13H,6-7H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyATDUQTKIUQYPGG-QMMMGPOBSA-N
XLogP1.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230789
4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 115219892
2-[(4-fluorophenyl)methylamino]-N-propan-2-ylpropanamide
CID 43084839
2-[(4-fluorophenyl)methylamino]-3-hydroxybutanoic acid
CID 82364357
2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid
CID 103257154
(3R)-3-(benzylamino)-4-(4-fluorophenyl)butanoic acid
CID 69228674
3-[(4-fluorobenzoyl)amino]butanoic acid
CID 43240591
1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 115626076
N-[(4-fluorophenyl)methyl]-N'-propan-2-yloxamide
CID 44996874
3-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230406
3-(benzylamino)-3-(4-fluorophenyl)propanoic acid
CID 23067143
4-chloro-N-[(4-fluorophenyl)methyl]butan-2-amine
CID 83187315

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluorophenyl)methylamino]butanoic acid?
The IUPAC name of (3S)-3-[(4-fluorophenyl)methylamino]butanoic acid (CID 69228997) is (3S)-3-[(4-fluorophenyl)methylamino]butanoic acid.
What is the SMILES notation for (3S)-3-[(4-fluorophenyl)methylamino]butanoic acid?
The canonical SMILES for (3S)-3-[(4-fluorophenyl)methylamino]butanoic acid is C[C@@H](CC(=O)O)NCc1ccc(F)cc1.
What is the InChIKey of (3S)-3-[(4-fluorophenyl)methylamino]butanoic acid?
The InChIKey is ATDUQTKIUQYPGG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14FNO2/c1-8(6-11(14)15)13-7-9-2-4-10(12)5-3-9/h2-5,8,13H,6-7H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (3S)-3-[(4-fluorophenyl)methylamino]butanoic acid?
(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid has a molecular weight of 211.24 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluorophenyl)methylamino]butanoic acid is sourced from PubChem (CID 69228997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).