tert-butyl N-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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

C19H26F3N3O6 — CID 170982737

IUPACtert-butyl N-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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)(C)OC(=O)N(c1cncc(C(F)(F)F)n1)[C@H]1CO[C@H](CO)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H26F3N3O6/c1-17(2,3)31-16(27)25(13-7-23-6-12(24-13)19(20,21)22)10-9-28-11(8-26)15-14(10)29-18(4,5)30-15/h6-7,10-11,14-15,26H,8-9H2,1-5H3/t10-,11+,14+,15-/m0/s1
InChIKeyXBWCINJMFNPOGU-DRABBMOASA-N
MW449.43 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl N-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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 170982737) has the molecular formula C19H26F3N3O6 and a molecular weight of 449.43 g/mol. Its IUPAC name is tert-butyl N-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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 CID170982737
Molecular FormulaC19H26F3N3O6
Molecular Weight449.43 g/mol
Exact Mass449.18
IUPAC Nametert-butyl N-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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)(C)OC(=O)N(c1cncc(C(F)(F)F)n1)[C@H]1CO[C@H](CO)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H26F3N3O6/c1-17(2,3)31-16(27)25(13-7-23-6-12(24-13)19(20,21)22)10-9-28-11(8-26)15-14(10)29-18(4,5)30-15/h6-7,10-11,14-15,26H,8-9H2,1-5H3/t10-,11+,14+,15-/m0/s1
InChIKeyXBWCINJMFNPOGU-DRABBMOASA-N
XLogP2.52
TPSA103.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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 170982737) is tert-butyl N-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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)(C)OC(=O)N(c1cncc(C(F)(F)F)n1)[C@H]1CO[C@H](CO)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of tert-butyl N-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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 XBWCINJMFNPOGU-DRABBMOASA-N. The full InChI is InChI=1S/C19H26F3N3O6/c1-17(2,3)31-16(27)25(13-7-23-6-12(24-13)19(20,21)22)10-9-28-11(8-26)15-14(10)29-18(4,5)30-15/h6-7,10-11,14-15,26H,8-9H2,1-5H3/t10-,11+,14+,15-/m0/s1.
What are the key properties of tert-butyl N-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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 449.43 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-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 170982737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).