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Tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate

C20H23F3N4O4 — CID 151859388

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC1CN(c1ccc(C3=NNC(=O)OC3)cc1C(F)(F)F)C2
InChIInChI=1S/C20H23F3N4O4/c1-18(2,3)31-16(28)24-19-7-12(19)8-27(10-19)15-5-4-11(6-13(15)20(21,22)23)14-9-30-17(29)26-25-14/h4-6,12H,7-10H2,1-3H3,(H,24,28)(H,26,29)
InChIKeySKJYEILDKIDJEU-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.25
Rot. Bonds3

About Tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate

Tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate (PubChem CID 151859388) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
PubChem CID151859388
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Nametert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC1CN(c1ccc(C3=NNC(=O)OC3)cc1C(F)(F)F)C2
InChIInChI=1S/C20H23F3N4O4/c1-18(2,3)31-16(28)24-19-7-12(19)8-27(10-19)15-5-4-11(6-13(15)20(21,22)23)14-9-30-17(29)26-25-14/h4-6,12H,7-10H2,1-3H3,(H,24,28)(H,26,29)
InChIKeySKJYEILDKIDJEU-UHFFFAOYSA-N
XLogP3.25
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze Tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate?
The IUPAC name of Tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate (CID 151859388) is tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate?
The canonical SMILES for Tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate is CC(C)(C)OC(=O)NC12CC1CN(c1ccc(C3=NNC(=O)OC3)cc1C(F)(F)F)C2.
What is the InChIKey of Tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate?
The InChIKey is SKJYEILDKIDJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O4/c1-18(2,3)31-16(28)24-19-7-12(19)8-27(10-19)15-5-4-11(6-13(15)20(21,22)23)14-9-30-17(29)26-25-14/h4-6,12H,7-10H2,1-3H3,(H,24,28)(H,26,29).
What are the key properties of Tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate?
Tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate has a molecular weight of 440.42 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate is sourced from PubChem (CID 151859388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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