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

C11H15F2NO5 — CID 118016755

IUPACN-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
SMILESCC(=O)/C=C\N(C(C)=O)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C11H15F2NO5/c1-6(16)3-4-14(7(2)17)10-11(12,13)9(18)8(5-15)19-10/h3-4,8-10,15,18H,5H2,1-2H3/b4-3-/t8-,9-,10-/m1/s1
InChIKeyVRTQGRVEPMDGCZ-BPZJVPEQSA-N
MW279.24 g/mol
LogP-0.35
Rot. Bonds4

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

N-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide (PubChem CID 118016755) has the molecular formula C11H15F2NO5 and a molecular weight of 279.24 g/mol. Its IUPAC name is N-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
PubChem CID118016755
Molecular FormulaC11H15F2NO5
Molecular Weight279.24 g/mol
Exact Mass279.09
IUPAC NameN-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
SMILESCC(=O)/C=C\N(C(C)=O)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C11H15F2NO5/c1-6(16)3-4-14(7(2)17)10-11(12,13)9(18)8(5-15)19-10/h3-4,8-10,15,18H,5H2,1-2H3/b4-3-/t8-,9-,10-/m1/s1
InChIKeyVRTQGRVEPMDGCZ-BPZJVPEQSA-N
XLogP-0.35
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
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'}

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Related Compounds

1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione
CID 59149392
N-[(2R,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-4-phosphorosooxyoxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
CID 89658976
N-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
CID 89658978
N-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
CID 89678113
N-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecoxy)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
CID 89989429
N-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundecoxy)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
CID 89989431
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
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
N-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
CID 117627783
1-[(2R,4R,5R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
CID 117680540
N-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
CID 117766736
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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
The IUPAC name of N-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide (CID 118016755) is N-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide.
What is the SMILES notation for N-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
The canonical SMILES for N-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide is CC(=O)/C=C\N(C(C)=O)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F.
What is the InChIKey of N-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
The InChIKey is VRTQGRVEPMDGCZ-BPZJVPEQSA-N. The full InChI is InChI=1S/C11H15F2NO5/c1-6(16)3-4-14(7(2)17)10-11(12,13)9(18)8(5-15)19-10/h3-4,8-10,15,18H,5H2,1-2H3/b4-3-/t8-,9-,10-/m1/s1.
What are the key properties of N-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?
N-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide has a molecular weight of 279.24 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,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide is sourced from PubChem (CID 118016755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).