[(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C13H20FN3O5 — CID 138555112

IUPAC[(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC/N=N/N(C(C)F)[C@@H]1C=CO[C@H](COC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20FN3O5/c1-8(14)17(16-15-4)11-5-6-20-12(7-21-9(2)18)13(11)22-10(3)19/h5-6,8,11-13H,7H2,1-4H3/b16-15+/t8?,11-,12-,13-/m1/s1
InChIKeyXPNGWYVCXQPFRN-UAOCWLGJSA-N
MW317.32 g/mol
LogP1.38
Rot. Bonds6

About [(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 138555112) has the molecular formula C13H20FN3O5 and a molecular weight of 317.32 g/mol. Its IUPAC name is [(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID138555112
Molecular FormulaC13H20FN3O5
Molecular Weight317.32 g/mol
Exact Mass317.14
IUPAC Name[(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC/N=N/N(C(C)F)[C@@H]1C=CO[C@H](COC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20FN3O5/c1-8(14)17(16-15-4)11-5-6-20-12(7-21-9(2)18)13(11)22-10(3)19/h5-6,8,11-13H,7H2,1-4H3/b16-15+/t8?,11-,12-,13-/m1/s1
InChIKeyXPNGWYVCXQPFRN-UAOCWLGJSA-N
XLogP1.38
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 138555112) is [(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate is C/N=N/N(C(C)F)[C@@H]1C=CO[C@H](COC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is XPNGWYVCXQPFRN-UAOCWLGJSA-N. The full InChI is InChI=1S/C13H20FN3O5/c1-8(14)17(16-15-4)11-5-6-20-12(7-21-9(2)18)13(11)22-10(3)19/h5-6,8,11-13H,7H2,1-4H3/b16-15+/t8?,11-,12-,13-/m1/s1.
What are the key properties of [(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 317.32 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3-acetyloxy-4-[1-fluoroethyl-(methyldiazenyl)amino]-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 138555112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).