2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid

C13H16FNO4 — CID 43356123

IUPAC2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCCOc1ccc(F)cc1
InChIInChI=1S/C13H16FNO4/c1-15(9-13(17)18)12(16)3-2-8-19-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyXRABVFWIVZEEPU-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.53
Rot. Bonds7

About 2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid

2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid (PubChem CID 43356123) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid
PubChem CID43356123
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCCOc1ccc(F)cc1
InChIInChI=1S/C13H16FNO4/c1-15(9-13(17)18)12(16)3-2-8-19-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyXRABVFWIVZEEPU-UHFFFAOYSA-N
XLogP1.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-acetylphenoxy)butanoyl-methylamino]acetic acid
CID 119171961
2-[cyclopropyl-[4-(4-fluorophenoxy)butanoyl]amino]acetic acid
CID 60825538
N-butyl-4-(4-fluorophenoxy)-N-methylbutanamide
CID 110487595
2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid
CID 119172006
2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid
CID 43239733
N-[(4-fluorophenyl)methyl]-N-methyl-4-phenoxybutanamide
CID 78770382
2-[4-(4-fluorophenoxy)butanoyl-methylamino]propanoic acid
CID 62628008
N-[2-(4-fluorophenoxy)ethyl]-N-methylhexanamide
CID 86909745
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-N-methylpentanamide
CID 43346690
3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid
CID 61006801
2-[cyclopropylmethyl-[3-(4-fluorophenoxy)propanoyl]amino]acetic acid
CID 43655315
N-(1-aminopropan-2-yl)-4-(4-fluorophenoxy)-N-methylbutanamide
CID 119582440

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid?
The IUPAC name of 2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid (CID 43356123) is 2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)CCCOc1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid?
The InChIKey is XRABVFWIVZEEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-15(9-13(17)18)12(16)3-2-8-19-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid?
2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid has a molecular weight of 269.27 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid is sourced from PubChem (CID 43356123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).