dimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate

C12H19NO6 — CID 71605872

IUPACdimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC
InChIInChI=1S/C12H19NO6/c1-12(2)18-8-5-7(10(14)16-3)13(11(15)17-4)6-9(8)19-12/h7-9H,5-6H2,1-4H3/t7-,8+,9-/m0/s1
InChIKeyDAYAWDVOKRKPLU-YIZRAAEISA-N
MW273.28 g/mol
LogP0.52
Rot. Bonds1

About dimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate

dimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate (PubChem CID 71605872) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is dimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate
PubChem CID71605872
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namedimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC
InChIInChI=1S/C12H19NO6/c1-12(2)18-8-5-7(10(14)16-3)13(11(15)17-4)6-9(8)19-12/h7-9H,5-6H2,1-4H3/t7-,8+,9-/m0/s1
InChIKeyDAYAWDVOKRKPLU-YIZRAAEISA-N
XLogP0.52
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate?
The IUPAC name of dimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate (CID 71605872) is dimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate is COC(=O)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC.
What is the InChIKey of dimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate?
The InChIKey is DAYAWDVOKRKPLU-YIZRAAEISA-N. The full InChI is InChI=1S/C12H19NO6/c1-12(2)18-8-5-7(10(14)16-3)13(11(15)17-4)6-9(8)19-12/h7-9H,5-6H2,1-4H3/t7-,8+,9-/m0/s1.
What are the key properties of dimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate?
dimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate has a molecular weight of 273.28 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6S,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5,6-dicarboxylate is sourced from PubChem (CID 71605872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).