methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate

C21H23FN4O9 — CID 102360685

IUPACmethyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(F)cc2)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1
InChIInChI=1S/C21H23FN4O9/c1-10(27)32-9-15-16(33-11(2)28)17(34-12(3)29)19(35-15)26-21(24-18(25-26)20(30)31-4)23-14-7-5-13(22)6-8-14/h5-8,15-17,19H,9H2,1-4H3,(H,23,24,25)/t15-,16-,17-,19-/m1/s1
InChIKeyTWBNBMLPBDCNGZ-YWTNHNAXSA-N
MW494.43 g/mol
LogP1.27
Rot. Bonds8

About methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate

methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate (PubChem CID 102360685) has the molecular formula C21H23FN4O9 and a molecular weight of 494.43 g/mol. Its IUPAC name is methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate
PubChem CID102360685
Molecular FormulaC21H23FN4O9
Molecular Weight494.43 g/mol
Exact Mass494.14
IUPAC Namemethyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(F)cc2)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1
InChIInChI=1S/C21H23FN4O9/c1-10(27)32-9-15-16(33-11(2)28)17(34-12(3)29)19(35-15)26-21(24-18(25-26)20(30)31-4)23-14-7-5-13(22)6-8-14/h5-8,15-17,19H,9H2,1-4H3,(H,23,24,25)/t15-,16-,17-,19-/m1/s1
InChIKeyTWBNBMLPBDCNGZ-YWTNHNAXSA-N
XLogP1.27
TPSA157.17 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[2-(4-fluorophenyl)ethynyl]-1,2,4-triazole-3-carboxylate
CID 25224090
methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 134940230
methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate
CID 16664073
methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 25222992
methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 25224199
methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 91239325
methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate
CID 58292369
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate
CID 44581228
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate
CID 14604646
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxan-2-yl]methyl acetate
CID 102411723
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 90671943
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate (CID 102360685) is methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(Nc2ccc(F)cc2)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1.
What is the InChIKey of methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate?
The InChIKey is TWBNBMLPBDCNGZ-YWTNHNAXSA-N. The full InChI is InChI=1S/C21H23FN4O9/c1-10(27)32-9-15-16(33-11(2)28)17(34-12(3)29)19(35-15)26-21(24-18(25-26)20(30)31-4)23-14-7-5-13(22)6-8-14/h5-8,15-17,19H,9H2,1-4H3,(H,23,24,25)/t15-,16-,17-,19-/m1/s1.
What are the key properties of methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate?
methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate has a molecular weight of 494.43 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 102360685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).