tert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate

C20H28F3N3O5 — CID 167221972

IUPACtert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate
SMILESCC[C@H]1OC[C@H](N(C(=O)OC(C)(C)C)c2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H28F3N3O5/c1-7-12-16-15(29-19(5,6)30-16)11(10-28-12)26(17(27)31-18(2,3)4)14-9-24-8-13(25-14)20(21,22)23/h8-9,11-12,15-16H,7,10H2,1-6H3/t11-,12+,15+,16-/m0/s1
InChIKeyLFWCKECGMUQZMG-OJDYBEQGSA-N
MW447.45 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate

tert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate (PubChem CID 167221972) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is tert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate
PubChem CID167221972
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Nametert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate
SMILESCC[C@H]1OC[C@H](N(C(=O)OC(C)(C)C)c2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H28F3N3O5/c1-7-12-16-15(29-19(5,6)30-16)11(10-28-12)26(17(27)31-18(2,3)4)14-9-24-8-13(25-14)20(21,22)23/h8-9,11-12,15-16H,7,10H2,1-6H3/t11-,12+,15+,16-/m0/s1
InChIKeyLFWCKECGMUQZMG-OJDYBEQGSA-N
XLogP3.93
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate (CID 167221972) is tert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate is CC[C@H]1OC[C@H](N(C(=O)OC(C)(C)C)c2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of tert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate?
The InChIKey is LFWCKECGMUQZMG-OJDYBEQGSA-N. The full InChI is InChI=1S/C20H28F3N3O5/c1-7-12-16-15(29-19(5,6)30-16)11(10-28-12)26(17(27)31-18(2,3)4)14-9-24-8-13(25-14)20(21,22)23/h8-9,11-12,15-16H,7,10H2,1-6H3/t11-,12+,15+,16-/m0/s1.
What are the key properties of tert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate?
tert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate has a molecular weight of 447.45 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-N-[6-(trifluoromethyl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 167221972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).