(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid

C12H12FNO4 — CID 107699649

IUPAC(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid
SMILESCC(Oc1ccc(F)cc1/C=C/C(=O)O)C(N)=O
InChIInChI=1S/C12H12FNO4/c1-7(12(14)17)18-10-4-3-9(13)6-8(10)2-5-11(15)16/h2-7H,1H3,(H2,14,17)(H,15,16)/b5-2+
InChIKeyHYOHKKPCUZQGTB-GORDUTHDSA-N
MW253.23 g/mol
LogP1.18
Rot. Bonds5

About (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid (PubChem CID 107699649) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid
PubChem CID107699649
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid
SMILESCC(Oc1ccc(F)cc1/C=C/C(=O)O)C(N)=O
InChIInChI=1S/C12H12FNO4/c1-7(12(14)17)18-10-4-3-9(13)6-8(10)2-5-11(15)16/h2-7H,1H3,(H2,14,17)(H,15,16)/b5-2+
InChIKeyHYOHKKPCUZQGTB-GORDUTHDSA-N
XLogP1.18
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid
CID 43147751
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid
CID 77011358
2-(2,5-difluorophenoxy)propanamide
CID 63269491
2-(2-acetyl-4-fluorophenoxy)propanamide
CID 78906193
3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 77000074
(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 107699412
2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]propanamide
CID 63366141
3-(2-carbamoyl-5-fluorophenyl)prop-2-enoic acid
CID 169460732
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 107699666
3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid
CID 77011446

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid (CID 107699649) is (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid is CC(Oc1ccc(F)cc1/C=C/C(=O)O)C(N)=O.
What is the InChIKey of (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is HYOHKKPCUZQGTB-GORDUTHDSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-7(12(14)17)18-10-4-3-9(13)6-8(10)2-5-11(15)16/h2-7H,1H3,(H2,14,17)(H,15,16)/b5-2+.
What are the key properties of (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 253.23 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 107699649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).