N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide

C18H22F2NO7P — CID 130391095

About N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide

N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide (PubChem CID 130391095) has the molecular formula C18H22F2NO7P and a molecular weight of 433.34 g/mol. Its IUPAC name is N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide.

Molecular Properties

• Compound Name: N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
• PubChem CID: 130391095
• Molecular Formula: C18H22F2NO7P
• Molecular Weight: 433.34 g/mol
• Exact Mass: 433.11
• IUPAC Name: N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide
• SMILES: CC(=O)/C=C\N(C(C)=O)C1OC(CO[P@](=O)(F)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C18H22F2NO7P/c1-12(22)9-10-21(13(2)23)17-18(3,19)16(24)15(27-17)11-26-29(20,25)28-14-7-5-4-6-8-14/h4-10,15-17,24H,11H2,1-3H3/b10-9-/t15?,16-,17?,18-,29-/m1/s1
• InChIKey: PFOFXNLVTZIPIZ-VVVBSKFFSA-N
• XLogP: 2.92
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.34
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?

The IUPAC name of N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide (CID 130391095) is N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide.

What is the SMILES notation for N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?

The canonical SMILES for N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide is CC(=O)/C=C\N(C(C)=O)C1OC(CO[P@](=O)(F)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

What is the InChIKey of N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?

The InChIKey is PFOFXNLVTZIPIZ-VVVBSKFFSA-N. The full InChI is InChI=1S/C18H22F2NO7P/c1-12(22)9-10-21(13(2)23)17-18(3,19)16(24)15(27-17)11-26-29(20,25)28-14-7-5-4-6-8-14/h4-10,15-17,24H,11H2,1-3H3/b10-9-/t15?,16-,17?,18-,29-/m1/s1.

What are the key properties of N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide?

N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide has a molecular weight of 433.34 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-3-fluoro-5-[[fluoro(phenoxy)phosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]-N-[(Z)-3-oxobut-1-enyl]acetamide is sourced from PubChem (CID 130391095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).