[4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate

C21H27FN2O4 — CID 91122220

IUPAC[4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate
SMILESC=CCNC(=O)N(CC=C)C1OC(CCC)C(OC(=O)c2ccccc2)C1F
InChIInChI=1S/C21H27FN2O4/c1-4-10-16-18(28-20(25)15-11-8-7-9-12-15)17(22)19(27-16)24(14-6-3)21(26)23-13-5-2/h5-9,11-12,16-19H,2-4,10,13-14H2,1H3,(H,23,26)
InChIKeyXHVIOANDKSLPDA-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.46
Rot. Bonds9

About [4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate

[4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate (PubChem CID 91122220) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is [4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate
PubChem CID91122220
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Name[4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate
SMILESC=CCNC(=O)N(CC=C)C1OC(CCC)C(OC(=O)c2ccccc2)C1F
InChIInChI=1S/C21H27FN2O4/c1-4-10-16-18(28-20(25)15-11-8-7-9-12-15)17(22)19(27-16)24(14-6-3)21(26)23-13-5-2/h5-9,11-12,16-19H,2-4,10,13-14H2,1H3,(H,23,26)
InChIKeyXHVIOANDKSLPDA-UHFFFAOYSA-N
XLogP3.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate
CID 158666009
[(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane
CID 158436612
[(2R,3R,4S,5R)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 170213383
[(2S,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 58741926
[(2R,3R,5S)-5-bromo-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 89374199
(5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate
CID 20747746
[(2S,3S,4R,5S,6R)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-(2-trimethylsilylethyl)oxan-3-yl] benzoate
CID 101273321
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate
CID 18330840
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
CID 11764800
[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
CID 163770416

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate?
The IUPAC name of [4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate (CID 91122220) is [4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate.
What is the SMILES notation for [4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate?
The canonical SMILES for [4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate is C=CCNC(=O)N(CC=C)C1OC(CCC)C(OC(=O)c2ccccc2)C1F.
What is the InChIKey of [4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate?
The InChIKey is XHVIOANDKSLPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-4-10-16-18(28-20(25)15-11-8-7-9-12-15)17(22)19(27-16)24(14-6-3)21(26)23-13-5-2/h5-9,11-12,16-19H,2-4,10,13-14H2,1H3,(H,23,26).
What are the key properties of [4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate?
[4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate has a molecular weight of 390.46 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate is sourced from PubChem (CID 91122220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).