(E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid

C15H16FNO4 — CID 114827205

IUPAC(E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1CC(C(=O)Nc2ccc(F)c(/C=C/C(=O)O)c2)CO1
InChIInChI=1S/C15H16FNO4/c1-9-6-11(8-21-9)15(20)17-12-3-4-13(16)10(7-12)2-5-14(18)19/h2-5,7,9,11H,6,8H2,1H3,(H,17,20)(H,18,19)/b5-2+
InChIKeyACCVTINQKGOREA-GORDUTHDSA-N
MW293.29 g/mol
LogP2.29
Rot. Bonds4

About (E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 114827205) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID114827205
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name(E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1CC(C(=O)Nc2ccc(F)c(/C=C/C(=O)O)c2)CO1
InChIInChI=1S/C15H16FNO4/c1-9-6-11(8-21-9)15(20)17-12-3-4-13(16)10(7-12)2-5-14(18)19/h2-5,7,9,11H,6,8H2,1H3,(H,17,20)(H,18,19)/b5-2+
InChIKeyACCVTINQKGOREA-GORDUTHDSA-N
XLogP2.29
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 ≤ 52.29
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-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 104781413
(E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781366
(E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 107003025
(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781376
2-hydroxy-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824292
3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid
CID 77011669
(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 113452465
(E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
CID 104781384
(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
CID 104781397
(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 104781347
(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 94230826
(E)-3-[2-fluoro-5-(3-methoxypropanoylamino)phenyl]prop-2-enoic acid
CID 104781352

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid (CID 114827205) is (E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid is CC1CC(C(=O)Nc2ccc(F)c(/C=C/C(=O)O)c2)CO1.
What is the InChIKey of (E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is ACCVTINQKGOREA-GORDUTHDSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-9-6-11(8-21-9)15(20)17-12-3-4-13(16)10(7-12)2-5-14(18)19/h2-5,7,9,11H,6,8H2,1H3,(H,17,20)(H,18,19)/b5-2+.
What are the key properties of (E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 293.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114827205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).