4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid

C15H16FNO4 — CID 115291461

IUPAC4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid
SMILESO=C(/C=C/c1ccc(F)cc1)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H16FNO4/c16-12-4-1-11(2-5-12)3-6-13(18)17-15(14(19)20)7-9-21-10-8-15/h1-6H,7-10H2,(H,17,18)(H,19,20)/b6-3+
InChIKeyCUTJHBJMRWFURJ-ZZXKWVIFSA-N
MW293.29 g/mol
LogP1.59
Rot. Bonds4

About 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid

4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid (PubChem CID 115291461) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid
PubChem CID115291461
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid
SMILESO=C(/C=C/c1ccc(F)cc1)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H16FNO4/c16-12-4-1-11(2-5-12)3-6-13(18)17-15(14(19)20)7-9-21-10-8-15/h1-6H,7-10H2,(H,17,18)(H,19,20)/b6-3+
InChIKeyCUTJHBJMRWFURJ-ZZXKWVIFSA-N
XLogP1.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.59
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

4-[(4-Fluorobenzoyl)amino]oxane-4-carboxylic acid
CID 57476889
4-[(4-Fluorophenyl)methylamino]oxane-4-carboxylic acid
CID 16243719
4-[(3-Fluorophenyl)methylamino]oxane-4-carboxylic acid
CID 16243720
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate
CID 43423694
methyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate
CID 43423700
methyl 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoate
CID 43423733
2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
CID 43618637
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
CID 43618737
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
CID 43618953
2-[3-(3-Fluorophenyl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61242423
2-[3-(2-Fluorophenyl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61244203
2-[3-(4-Fluorophenyl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61244552

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid (CID 115291461) is 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid is O=C(/C=C/c1ccc(F)cc1)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid?
The InChIKey is CUTJHBJMRWFURJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H16FNO4/c16-12-4-1-11(2-5-12)3-6-13(18)17-15(14(19)20)7-9-21-10-8-15/h1-6H,7-10H2,(H,17,18)(H,19,20)/b6-3+.
What are the key properties of 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid?
4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid has a molecular weight of 293.29 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).