3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one

C10H16FNO4 — CID 123510581

IUPAC3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one
SMILESCC(=O)C(F)=CN(C)C1CC(O)C(CO)O1
InChIInChI=1S/C10H16FNO4/c1-6(14)7(11)4-12(2)10-3-8(15)9(5-13)16-10/h4,8-10,13,15H,3,5H2,1-2H3
InChIKeyPAOQUWCULJCONA-UHFFFAOYSA-N
MW233.24 g/mol
LogP-0.21
Rot. Bonds4

About 3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one

3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one (PubChem CID 123510581) has the molecular formula C10H16FNO4 and a molecular weight of 233.24 g/mol. Its IUPAC name is 3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one.

Molecular Properties

Compound Name3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one
PubChem CID123510581
Molecular FormulaC10H16FNO4
Molecular Weight233.24 g/mol
Exact Mass233.11
IUPAC Name3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one
SMILESCC(=O)C(F)=CN(C)C1CC(O)C(CO)O1
InChIInChI=1S/C10H16FNO4/c1-6(14)7(11)4-12(2)10-3-8(15)9(5-13)16-10/h4,8-10,13,15H,3,5H2,1-2H3
InChIKeyPAOQUWCULJCONA-UHFFFAOYSA-N
XLogP-0.21
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 5-0.21
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-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 46876104
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 14331213
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,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
CID 117627783
N-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
CID 118016755
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
N-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
CID 118911940
N-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide
CID 122453717
N-[4-(2-fluoroethoxy)-5-(hydroxymethyl)oxolan-2-yl]-N-[(Z)-2-methyl-3-oxobut-1-enyl]acetamide
CID 145471170
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 164788440
1-[(2R,3R,4R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridin-4-one
CID 164788466

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one?
The IUPAC name of 3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one (CID 123510581) is 3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one.
What is the SMILES notation for 3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one?
The canonical SMILES for 3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one is CC(=O)C(F)=CN(C)C1CC(O)C(CO)O1.
What is the InChIKey of 3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one?
The InChIKey is PAOQUWCULJCONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO4/c1-6(14)7(11)4-12(2)10-3-8(15)9(5-13)16-10/h4,8-10,13,15H,3,5H2,1-2H3.
What are the key properties of 3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one?
3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one has a molecular weight of 233.24 g/mol, XLogP of -0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]but-3-en-2-one is sourced from PubChem (CID 123510581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).