4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate

C16H26N2O4 — CID 139035293

IUPAC4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate
SMILESCOC(=O)[C@@]12CNC[C@H]1[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C2
InChIInChI=1S/C16H26N2O4/c1-15(2,3)22-14(20)18-7-10-5-16(13(19)21-4)9-17-6-12(16)11(10)8-18/h10-12,17H,5-9H2,1-4H3/t10-,11+,12+,16+/m1/s1
InChIKeyKEPLUTFWEJFEIK-YRORDHRNSA-N
MW310.39 g/mol
LogP1.25
Rot. Bonds1

About 4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate

4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate (PubChem CID 139035293) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate
PubChem CID139035293
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate
SMILESCOC(=O)[C@@]12CNC[C@H]1[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C2
InChIInChI=1S/C16H26N2O4/c1-15(2,3)22-14(20)18-7-10-5-16(13(19)21-4)9-17-6-12(16)11(10)8-18/h10-12,17H,5-9H2,1-4H3/t10-,11+,12+,16+/m1/s1
InChIKeyKEPLUTFWEJFEIK-YRORDHRNSA-N
XLogP1.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate (CID 139035293) is 4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate is COC(=O)[C@@]12CNC[C@H]1[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C2.
What is the InChIKey of 4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate?
The InChIKey is KEPLUTFWEJFEIK-YRORDHRNSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-15(2,3)22-14(20)18-7-10-5-16(13(19)21-4)9-17-6-12(16)11(10)8-18/h10-12,17H,5-9H2,1-4H3/t10-,11+,12+,16+/m1/s1.
What are the key properties of 4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate?
4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate has a molecular weight of 310.39 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate is sourced from PubChem (CID 139035293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).