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

C13H15F2NO5 — CID 90254330

IUPACN-[(2R,3R,4S,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
SMILESC#C[C@]1(F)[C@H](N(/C=C\C(C)=O)C(C)=O)O[C@](F)(CO)[C@H]1O
InChIInChI=1S/C13H15F2NO5/c1-4-12(14)10(20)13(15,7-17)21-11(12)16(9(3)19)6-5-8(2)18/h1,5-6,10-11,17,20H,7H2,2-3H3/b6-5-/t10-,11+,12+,13+/m0/s1
InChIKeyISOZZFDODFGPBB-MTWGTHSOSA-N
MW303.26 g/mol
LogP-0.35
Rot. Bonds4

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

N-[(2R,3R,4S,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide (PubChem CID 90254330) has the molecular formula C13H15F2NO5 and a molecular weight of 303.26 g/mol. Its IUPAC name is N-[(2R,3R,4S,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
PubChem CID90254330
Molecular FormulaC13H15F2NO5
Molecular Weight303.26 g/mol
Exact Mass303.09
IUPAC NameN-[(2R,3R,4S,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
SMILESC#C[C@]1(F)[C@H](N(/C=C\C(C)=O)C(C)=O)O[C@](F)(CO)[C@H]1O
InChIInChI=1S/C13H15F2NO5/c1-4-12(14)10(20)13(15,7-17)21-11(12)16(9(3)19)6-5-8(2)18/h1,5-6,10-11,17,20H,7H2,2-3H3/b6-5-/t10-,11+,12+,13+/m0/s1
InChIKeyISOZZFDODFGPBB-MTWGTHSOSA-N
XLogP-0.35
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
The IUPAC name of N-[(2R,3R,4S,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide (CID 90254330) is N-[(2R,3R,4S,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide.
What is the SMILES notation for N-[(2R,3R,4S,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
The canonical SMILES for N-[(2R,3R,4S,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide is C#C[C@]1(F)[C@H](N(/C=C\C(C)=O)C(C)=O)O[C@](F)(CO)[C@H]1O.
What is the InChIKey of N-[(2R,3R,4S,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
The InChIKey is ISOZZFDODFGPBB-MTWGTHSOSA-N. The full InChI is InChI=1S/C13H15F2NO5/c1-4-12(14)10(20)13(15,7-17)21-11(12)16(9(3)19)6-5-8(2)18/h1,5-6,10-11,17,20H,7H2,2-3H3/b6-5-/t10-,11+,12+,13+/m0/s1.
What are the key properties of N-[(2R,3R,4S,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
N-[(2R,3R,4S,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide has a molecular weight of 303.26 g/mol, XLogP of -0.35, 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-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide is sourced from PubChem (CID 90254330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).