tert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate

C15H20FN5O2S — CID 134591281

IUPACtert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC2CN(c3ncc(F)cn3)CC2CS1
InChIInChI=1S/C15H20FN5O2S/c1-15(2,3)23-14(22)20-13-19-11-7-21(6-9(11)8-24-13)12-17-4-10(16)5-18-12/h4-5,9,11H,6-8H2,1-3H3,(H,19,20,22)
InChIKeyGWLICABSRLJUDI-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.05
Rot. Bonds1

About tert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate

tert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate (PubChem CID 134591281) has the molecular formula C15H20FN5O2S and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate
PubChem CID134591281
Molecular FormulaC15H20FN5O2S
Molecular Weight353.42 g/mol
Exact Mass353.13
IUPAC Nametert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC2CN(c3ncc(F)cn3)CC2CS1
InChIInChI=1S/C15H20FN5O2S/c1-15(2,3)23-14(22)20-13-19-11-7-21(6-9(11)8-24-13)12-17-4-10(16)5-18-12/h4-5,9,11H,6-8H2,1-3H3,(H,19,20,22)
InChIKeyGWLICABSRLJUDI-UHFFFAOYSA-N
XLogP2.05
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate (CID 134591281) is tert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=NC2CN(c3ncc(F)cn3)CC2CS1.
What is the InChIKey of tert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate?
The InChIKey is GWLICABSRLJUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O2S/c1-15(2,3)23-14(22)20-13-19-11-7-21(6-9(11)8-24-13)12-17-4-10(16)5-18-12/h4-5,9,11H,6-8H2,1-3H3,(H,19,20,22).
What are the key properties of tert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate has a molecular weight of 353.42 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 134591281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).