tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate

C21H33F3N2O8S — CID 69280867

IUPACtert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@H]3OC(C)(OC)C(C)(OC)O[C@@H]3[C@@H](C(O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C21H33F3N2O8S/c1-9-26(17(28)34-18(2,3)4)16-25-10-11-12(33-20(6,30-8)19(5,29-7)32-11)13(31-15(10)35-16)14(27)21(22,23)24/h10-15,27H,9H2,1-8H3/t10-,11-,12+,13+,14?,15-,19?,20?/m1/s1
InChIKeyVNYVYJRVKHADCY-KFIAXHKRSA-N
MW530.56 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate

tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate (PubChem CID 69280867) has the molecular formula C21H33F3N2O8S and a molecular weight of 530.56 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate
PubChem CID69280867
Molecular FormulaC21H33F3N2O8S
Molecular Weight530.56 g/mol
Exact Mass530.19
IUPAC Nametert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@H]3OC(C)(OC)C(C)(OC)O[C@@H]3[C@@H](C(O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C21H33F3N2O8S/c1-9-26(17(28)34-18(2,3)4)16-25-10-11-12(33-20(6,30-8)19(5,29-7)32-11)13(31-15(10)35-16)14(27)21(22,23)24/h10-15,27H,9H2,1-8H3/t10-,11-,12+,13+,14?,15-,19?,20?/m1/s1
InChIKeyVNYVYJRVKHADCY-KFIAXHKRSA-N
XLogP2.87
TPSA108.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate (CID 69280867) is tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@H]3OC(C)(OC)C(C)(OC)O[C@@H]3[C@@H](C(O)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate?
The InChIKey is VNYVYJRVKHADCY-KFIAXHKRSA-N. The full InChI is InChI=1S/C21H33F3N2O8S/c1-9-26(17(28)34-18(2,3)4)16-25-10-11-12(33-20(6,30-8)19(5,29-7)32-11)13(31-15(10)35-16)14(27)21(22,23)24/h10-15,27H,9H2,1-8H3/t10-,11-,12+,13+,14?,15-,19?,20?/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate?
tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate has a molecular weight of 530.56 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate is sourced from PubChem (CID 69280867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).