2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid

C13H14FNO4 — CID 79256898

IUPAC2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)COc1cccc(F)c1
InChIInChI=1S/C13H14FNO4/c1-2-6-15(8-13(17)18)12(16)9-19-11-5-3-4-10(14)7-11/h2-5,7H,1,6,8-9H2,(H,17,18)
InChIKeyHQAGKXODHIQOAS-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.30
Rot. Bonds7

About 2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid

2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid (PubChem CID 79256898) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid
PubChem CID79256898
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)COc1cccc(F)c1
InChIInChI=1S/C13H14FNO4/c1-2-6-15(8-13(17)18)12(16)9-19-11-5-3-4-10(14)7-11/h2-5,7H,1,6,8-9H2,(H,17,18)
InChIKeyHQAGKXODHIQOAS-UHFFFAOYSA-N
XLogP1.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79265189
2-[carboxymethyl-(2-phenoxyacetyl)amino]acetic acid
CID 63651467
methyl 2-[ethyl-[2-(3-fluorophenoxy)acetyl]amino]acetate
CID 54979676
N-benzyl-2-(3-fluorophenoxy)-N-methylacetamide
CID 110755450
2-(3-fluorophenoxy)-N-methyl-N-phenylacetamide
CID 78762284
4-[[2-(3-fluorophenoxy)acetyl]-propan-2-ylamino]butanoic acid
CID 60827253
N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 93170496
2-[ethyl-[2-(3-ethylphenoxy)acetyl]amino]acetic acid
CID 54900937
2-(2-bromo-4-fluorophenoxy)-N,N-bis(prop-2-enyl)acetamide
CID 78765407
2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265254
2-[[2-(3-chlorophenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265064
4-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]benzoic acid
CID 43214193

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid (CID 79256898) is 2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)COc1cccc(F)c1.
What is the InChIKey of 2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid?
The InChIKey is HQAGKXODHIQOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-2-6-15(8-13(17)18)12(16)9-19-11-5-3-4-10(14)7-11/h2-5,7H,1,6,8-9H2,(H,17,18).
What are the key properties of 2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid?
2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid has a molecular weight of 267.26 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79256898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).