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

C13H19F2NO6 — CID 118016798

IUPACN-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-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@@](CO)(C(F)F)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C13H19F2NO6/c1-7(18)4-5-16(8(2)19)11-12(3,21)9(20)13(6-17,22-11)10(14)15/h4-5,9-11,17,20-21H,6H2,1-3H3/b5-4-/t9-,11+,12+,13+/m0/s1
InChIKeyWZLKDBLZJMPIHO-XWEROYMQSA-N
MW323.29 g/mol
LogP-0.60
Rot. Bonds5

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

N-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide (PubChem CID 118016798) has the molecular formula C13H19F2NO6 and a molecular weight of 323.29 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
PubChem CID118016798
Molecular FormulaC13H19F2NO6
Molecular Weight323.29 g/mol
Exact Mass323.12
IUPAC NameN-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-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@@](CO)(C(F)F)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C13H19F2NO6/c1-7(18)4-5-16(8(2)19)11-12(3,21)9(20)13(6-17,22-11)10(14)15/h4-5,9-11,17,20-21H,6H2,1-3H3/b5-4-/t9-,11+,12+,13+/m0/s1
InChIKeyWZLKDBLZJMPIHO-XWEROYMQSA-N
XLogP-0.60
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
The IUPAC name of N-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide (CID 118016798) is N-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide.
What is the SMILES notation for N-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-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@@](CO)(C(F)F)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of N-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
The InChIKey is WZLKDBLZJMPIHO-XWEROYMQSA-N. The full InChI is InChI=1S/C13H19F2NO6/c1-7(18)4-5-16(8(2)19)11-12(3,21)9(20)13(6-17,22-11)10(14)15/h4-5,9-11,17,20-21H,6H2,1-3H3/b5-4-/t9-,11+,12+,13+/m0/s1.
What are the key properties of N-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
N-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide has a molecular weight of 323.29 g/mol, XLogP of -0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide is sourced from PubChem (CID 118016798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).