N-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide

C12H16F3NO5 — CID 118489704

IUPACN-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide
SMILESCC(=O)/C(F)=C\N(C(C)=O)[C@@H]1O[C@@](CO)(CF)[C@@H](O)[C@H]1F
InChIInChI=1S/C12H16F3NO5/c1-6(18)8(14)3-16(7(2)19)11-9(15)10(20)12(4-13,5-17)21-11/h3,9-11,17,20H,4-5H2,1-2H3/b8-3+/t9-,10+,11-,12-/m1/s1
InChIKeyCAWUAOJEAWNBMD-RBNGWJLCSA-N
MW311.26 g/mol
LogP-0.01
Rot. Bonds5

About N-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide

N-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide (PubChem CID 118489704) has the molecular formula C12H16F3NO5 and a molecular weight of 311.26 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide
PubChem CID118489704
Molecular FormulaC12H16F3NO5
Molecular Weight311.26 g/mol
Exact Mass311.10
IUPAC NameN-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide
SMILESCC(=O)/C(F)=C\N(C(C)=O)[C@@H]1O[C@@](CO)(CF)[C@@H](O)[C@H]1F
InChIInChI=1S/C12H16F3NO5/c1-6(18)8(14)3-16(7(2)19)11-9(15)10(20)12(4-13,5-17)21-11/h3,9-11,17,20H,4-5H2,1-2H3/b8-3+/t9-,10+,11-,12-/m1/s1
InChIKeyCAWUAOJEAWNBMD-RBNGWJLCSA-N
XLogP-0.01
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 5-0.01
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,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide (CID 118489704) is N-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide is CC(=O)/C(F)=C\N(C(C)=O)[C@@H]1O[C@@](CO)(CF)[C@@H](O)[C@H]1F.
What is the InChIKey of N-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide?
The InChIKey is CAWUAOJEAWNBMD-RBNGWJLCSA-N. The full InChI is InChI=1S/C12H16F3NO5/c1-6(18)8(14)3-16(7(2)19)11-9(15)10(20)12(4-13,5-17)21-11/h3,9-11,17,20H,4-5H2,1-2H3/b8-3+/t9-,10+,11-,12-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide?
N-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide has a molecular weight of 311.26 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]acetamide is sourced from PubChem (CID 118489704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).