N-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide

C12H17F2NO5 — CID 90254343

IUPACN-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
SMILESCC(=O)/C=C\N(C(C)=O)[C@@H]1O[C@](F)(CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C12H17F2NO5/c1-7(17)4-5-15(8(2)18)10-11(3,13)9(19)12(14,6-16)20-10/h4-5,9-10,16,19H,6H2,1-3H3/b5-4-/t9-,10+,11+,12+/m0/s1
InChIKeyUITDVFWLKLVAAP-IADPBGDDSA-N
MW293.27 g/mol
LogP0.04
Rot. Bonds4

About N-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide

N-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide (PubChem CID 90254343) has the molecular formula C12H17F2NO5 and a molecular weight of 293.27 g/mol. Its IUPAC name is N-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
PubChem CID90254343
Molecular FormulaC12H17F2NO5
Molecular Weight293.27 g/mol
Exact Mass293.11
IUPAC NameN-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
SMILESCC(=O)/C=C\N(C(C)=O)[C@@H]1O[C@](F)(CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C12H17F2NO5/c1-7(17)4-5-15(8(2)18)10-11(3,13)9(19)12(14,6-16)20-10/h4-5,9-10,16,19H,6H2,1-3H3/b5-4-/t9-,10+,11+,12+/m0/s1
InChIKeyUITDVFWLKLVAAP-IADPBGDDSA-N
XLogP0.04
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
The IUPAC name of N-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide (CID 90254343) is N-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide.
What is the SMILES notation for N-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
The canonical SMILES for N-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide is CC(=O)/C=C\N(C(C)=O)[C@@H]1O[C@](F)(CO)[C@@H](O)[C@@]1(C)F.
What is the InChIKey of N-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
The InChIKey is UITDVFWLKLVAAP-IADPBGDDSA-N. The full InChI is InChI=1S/C12H17F2NO5/c1-7(17)4-5-15(8(2)18)10-11(3,13)9(19)12(14,6-16)20-10/h4-5,9-10,16,19H,6H2,1-3H3/b5-4-/t9-,10+,11+,12+/m0/s1.
What are the key properties of N-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
N-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide has a molecular weight of 293.27 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide is sourced from PubChem (CID 90254343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).