tert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate

C16H27NO6 — CID 159078217

IUPACtert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2OC(O)C3OC(C)(C)O[C@H]3[C@@H]21
InChIInChI=1S/C16H27NO6/c1-15(2,3)23-14(19)17-8-6-7-9-10(17)11-12(13(18)20-9)22-16(4,5)21-11/h9-13,18H,6-8H2,1-5H3/t9-,10+,11-,12?,13?/m0/s1
InChIKeyVTJSHOSUGWRQKB-AFLAQZCCSA-N
MW329.39 g/mol
LogP1.62
Rot. Bonds

About tert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate

tert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate (PubChem CID 159078217) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is tert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate
PubChem CID159078217
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Nametert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2OC(O)C3OC(C)(C)O[C@H]3[C@@H]21
InChIInChI=1S/C16H27NO6/c1-15(2,3)23-14(19)17-8-6-7-9-10(17)11-12(13(18)20-9)22-16(4,5)21-11/h9-13,18H,6-8H2,1-5H3/t9-,10+,11-,12?,13?/m0/s1
InChIKeyVTJSHOSUGWRQKB-AFLAQZCCSA-N
XLogP1.62
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate?
The IUPAC name of tert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate (CID 159078217) is tert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]2OC(O)C3OC(C)(C)O[C@H]3[C@@H]21.
What is the InChIKey of tert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate?
The InChIKey is VTJSHOSUGWRQKB-AFLAQZCCSA-N. The full InChI is InChI=1S/C16H27NO6/c1-15(2,3)23-14(19)17-8-6-7-9-10(17)11-12(13(18)20-9)22-16(4,5)21-11/h9-13,18H,6-8H2,1-5H3/t9-,10+,11-,12?,13?/m0/s1.
What are the key properties of tert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate?
tert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate has a molecular weight of 329.39 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate is sourced from PubChem (CID 159078217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).