methyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate

C19H21BrFN3O6 — CID 162392981

IUPACmethyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@H](Br)[C@H](OC)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C19H21BrFN3O6/c1-10(25)29-17-14(8-15(26)27-2)30-19(20)18(28-3)16(17)24-9-13(22-23-24)11-5-4-6-12(21)7-11/h4-7,9,14,16-19H,8H2,1-3H3/t14-,16+,17+,18-,19+/m1/s1
InChIKeyNTCYDESCLJCCFE-WRNCNIFXSA-N
MW486.29 g/mol
LogP2.25
Rot. Bonds6

About methyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate

methyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate (PubChem CID 162392981) has the molecular formula C19H21BrFN3O6 and a molecular weight of 486.29 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate
PubChem CID162392981
Molecular FormulaC19H21BrFN3O6
Molecular Weight486.29 g/mol
Exact Mass485.06
IUPAC Namemethyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@H](Br)[C@H](OC)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C19H21BrFN3O6/c1-10(25)29-17-14(8-15(26)27-2)30-19(20)18(28-3)16(17)24-9-13(22-23-24)11-5-4-6-12(21)7-11/h4-7,9,14,16-19H,8H2,1-3H3/t14-,16+,17+,18-,19+/m1/s1
InChIKeyNTCYDESCLJCCFE-WRNCNIFXSA-N
XLogP2.25
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate (CID 162392981) is methyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate is COC(=O)C[C@H]1O[C@H](Br)[C@H](OC)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OC(C)=O.
What is the InChIKey of methyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate?
The InChIKey is NTCYDESCLJCCFE-WRNCNIFXSA-N. The full InChI is InChI=1S/C19H21BrFN3O6/c1-10(25)29-17-14(8-15(26)27-2)30-19(20)18(28-3)16(17)24-9-13(22-23-24)11-5-4-6-12(21)7-11/h4-7,9,14,16-19H,8H2,1-3H3/t14-,16+,17+,18-,19+/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate?
methyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate has a molecular weight of 486.29 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate is sourced from PubChem (CID 162392981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).