ethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide

C13H22F2N2O5 — CID 169252383

IUPACethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide
SMILESCCO.CN(/C=C(/F)C(=O)NC=O)C1OC(C)(CO)CC1F
InChIInChI=1S/C11H16F2N2O4.C2H6O/c1-11(5-16)3-7(12)10(19-11)15(2)4-8(13)9(18)14-6-17;1-2-3/h4,6-7,10,16H,3,5H2,1-2H3,(H,14,17,18);3H,2H2,1H3/b8-4+;
InChIKeyPGFQHYXFWKUYAK-ZFXMFRGYSA-N
MW324.32 g/mol
LogP-0.16
Rot. Bonds5

About ethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide

ethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide (PubChem CID 169252383) has the molecular formula C13H22F2N2O5 and a molecular weight of 324.32 g/mol. Its IUPAC name is ethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide.

Molecular Properties

Compound Nameethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide
PubChem CID169252383
Molecular FormulaC13H22F2N2O5
Molecular Weight324.32 g/mol
Exact Mass324.15
IUPAC Nameethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide
SMILESCCO.CN(/C=C(/F)C(=O)NC=O)C1OC(C)(CO)CC1F
InChIInChI=1S/C11H16F2N2O4.C2H6O/c1-11(5-16)3-7(12)10(19-11)15(2)4-8(13)9(18)14-6-17;1-2-3/h4,6-7,10,16H,3,5H2,1-2H3,(H,14,17,18);3H,2H2,1H3/b8-4+;
InChIKeyPGFQHYXFWKUYAK-ZFXMFRGYSA-N
XLogP-0.16
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol
CID 169252357
[4-fluoro-5-[[(E)-2-fluoroprop-1-enyl]-methylamino]oxolan-2-yl]methanol;N-formylformamide
CID 169252325
[[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 144853823
ethane;(Z)-3-[[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide
CID 163227450
(Z)-3-[[5-fluoro-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide
CID 139479096
[(2S,4S)-2,4-dimethyloxetan-2-yl]methanol
CID 131106641
(Z)-N-formyl-3-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-2-methylprop-2-enamide
CID 178052092
(E)-3-(dimethylamino)-N,2-diformylprop-2-enamide
CID 42644716
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea
CID 121487165
acetic acid;N,N-dimethylformamide;ethanol
CID 88751459
2-ethyl-2-methyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 170549993
(Z)-N-formyl-3-[(5-formyl-4-hydroxyoxolan-2-yl)-methylamino]-2-methylprop-2-enamide;iridium
CID 169252444

Frequently Asked Questions

What is the IUPAC name of ethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
The IUPAC name of ethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide (CID 169252383) is ethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide.
What is the SMILES notation for ethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
The canonical SMILES for ethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide is CCO.CN(/C=C(/F)C(=O)NC=O)C1OC(C)(CO)CC1F.
What is the InChIKey of ethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
The InChIKey is PGFQHYXFWKUYAK-ZFXMFRGYSA-N. The full InChI is InChI=1S/C11H16F2N2O4.C2H6O/c1-11(5-16)3-7(12)10(19-11)15(2)4-8(13)9(18)14-6-17;1-2-3/h4,6-7,10,16H,3,5H2,1-2H3,(H,14,17,18);3H,2H2,1H3/b8-4+;.
What are the key properties of ethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
ethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide has a molecular weight of 324.32 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide is sourced from PubChem (CID 169252383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).