[(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate

C20H24N4O6 — CID 59895802

IUPAC[(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1OC(n2cnc(C(N)=O)n2)[C@@H]2OC(c3ccccc3)OC12
InChIInChI=1S/C20H24N4O6/c1-20(2,3)19(26)27-9-12-13-14(30-18(29-13)11-7-5-4-6-8-11)17(28-12)24-10-22-16(23-24)15(21)25/h4-8,10,12-14,17-18H,9H2,1-3H3,(H2,21,25)/t12?,13?,14-,17?,18?/m1/s1
InChIKeyJALLGEPFHIRMTJ-XZNBVWEHSA-N
MW416.43 g/mol
LogP1.35
Rot. Bonds5

About [(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate

[(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 59895802) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is [(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID59895802
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name[(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1OC(n2cnc(C(N)=O)n2)[C@@H]2OC(c3ccccc3)OC12
InChIInChI=1S/C20H24N4O6/c1-20(2,3)19(26)27-9-12-13-14(30-18(29-13)11-7-5-4-6-8-11)17(28-12)24-10-22-16(23-24)15(21)25/h4-8,10,12-14,17-18H,9H2,1-3H3,(H2,21,25)/t12?,13?,14-,17?,18?/m1/s1
InChIKeyJALLGEPFHIRMTJ-XZNBVWEHSA-N
XLogP1.35
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
CID 91474944
1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide
CID 59892675
N-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid
CID 90710370
[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
1-[6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide
CID 20818638
benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59034330
[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate
CID 11603260
benzyl [(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59892669
[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate
CID 21345023
1-[(2R,3R)-5-(methoxymethyl)-3,4-dimethyloxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 59892685
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one
CID 15403610
1-[(4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide
CID 131700644

Frequently Asked Questions

What is the IUPAC name of [(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate (CID 59895802) is [(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1OC(n2cnc(C(N)=O)n2)[C@@H]2OC(c3ccccc3)OC12.
What is the InChIKey of [(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is JALLGEPFHIRMTJ-XZNBVWEHSA-N. The full InChI is InChI=1S/C20H24N4O6/c1-20(2,3)19(26)27-9-12-13-14(30-18(29-13)11-7-5-4-6-8-11)17(28-12)24-10-22-16(23-24)15(21)25/h4-8,10,12-14,17-18H,9H2,1-3H3,(H2,21,25)/t12?,13?,14-,17?,18?/m1/s1.
What are the key properties of [(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate?
[(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 416.43 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59895802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).