dimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate

C12H17N3O6 — CID 101497305

IUPACdimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C[C@H]2COC(C)(C)O2)c1C(=O)OC
InChIInChI=1S/C12H17N3O6/c1-12(2)20-6-7(21-12)5-15-9(11(17)19-4)8(13-14-15)10(16)18-3/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyOUECPHUGVXXUTD-ZETCQYMHSA-N
MW299.28 g/mol
LogP0.00
Rot. Bonds4

About dimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate

dimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate (PubChem CID 101497305) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is dimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate
PubChem CID101497305
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Namedimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C[C@H]2COC(C)(C)O2)c1C(=O)OC
InChIInChI=1S/C12H17N3O6/c1-12(2)20-6-7(21-12)5-15-9(11(17)19-4)8(13-14-15)10(16)18-3/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyOUECPHUGVXXUTD-ZETCQYMHSA-N
XLogP0.00
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate (CID 101497305) is dimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(C[C@H]2COC(C)(C)O2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate?
The InChIKey is OUECPHUGVXXUTD-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-12(2)20-6-7(21-12)5-15-9(11(17)19-4)8(13-14-15)10(16)18-3/h7H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of dimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate?
dimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate has a molecular weight of 299.28 g/mol, XLogP of 0.00, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 101497305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).