12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate

C18H29NO7 — CID 137487160

IUPAC12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2OC[C@@H]3OC(C)(C)O[C@@H]3C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO7/c1-17(2,3)26-16(21)19-8-10-7-11-12(25-18(4,5)24-11)9-23-14(10)13(19)15(20)22-6/h10-14H,7-9H2,1-6H3/t10-,11+,12-,13-,14+/m0/s1
InChIKeyDCZBDRBXXSZCBN-ZUWCUPBKSA-N
MW371.43 g/mol
LogP1.70
Rot. Bonds1

About 12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate

12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate (PubChem CID 137487160) has the molecular formula C18H29NO7 and a molecular weight of 371.43 g/mol. Its IUPAC name is 12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate.

Molecular Properties

Compound Name12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate
PubChem CID137487160
Molecular FormulaC18H29NO7
Molecular Weight371.43 g/mol
Exact Mass371.19
IUPAC Name12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2OC[C@@H]3OC(C)(C)O[C@@H]3C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO7/c1-17(2,3)26-16(21)19-8-10-7-11-12(25-18(4,5)24-11)9-23-14(10)13(19)15(20)22-6/h10-14H,7-9H2,1-6H3/t10-,11+,12-,13-,14+/m0/s1
InChIKeyDCZBDRBXXSZCBN-ZUWCUPBKSA-N
XLogP1.70
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate?
The IUPAC name of 12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate (CID 137487160) is 12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate.
What is the SMILES notation for 12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate?
The canonical SMILES for 12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate is COC(=O)[C@@H]1[C@@H]2OC[C@@H]3OC(C)(C)O[C@@H]3C[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate?
The InChIKey is DCZBDRBXXSZCBN-ZUWCUPBKSA-N. The full InChI is InChI=1S/C18H29NO7/c1-17(2,3)26-16(21)19-8-10-7-11-12(25-18(4,5)24-11)9-23-14(10)13(19)15(20)22-6/h10-14H,7-9H2,1-6H3/t10-,11+,12-,13-,14+/m0/s1.
What are the key properties of 12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate?
12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate has a molecular weight of 371.43 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-O-tert-butyl 11-O-methyl (1S,3R,7S,10R,11S)-5,5-dimethyl-4,6,9-trioxa-12-azatricyclo[8.3.0.03,7]tridecane-11,12-dicarboxylate is sourced from PubChem (CID 137487160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).