tert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C18H22F3N3O4 — CID 171940394

IUPACtert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cnc(C(F)(F)F)nc1)C2
InChIInChI=1S/C18H22F3N3O4/c1-17(2,3)28-16(26)24-12-4-10(5-13(24)9-27-8-12)14(25)11-6-22-15(23-7-11)18(19,20)21/h6-7,10,12-13H,4-5,8-9H2,1-3H3
InChIKeyKJWPCOLPEIJLPT-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171940394) has the molecular formula C18H22F3N3O4 and a molecular weight of 401.39 g/mol. Its IUPAC name is tert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171940394
Molecular FormulaC18H22F3N3O4
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC Nametert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cnc(C(F)(F)F)nc1)C2
InChIInChI=1S/C18H22F3N3O4/c1-17(2,3)28-16(26)24-12-4-10(5-13(24)9-27-8-12)14(25)11-6-22-15(23-7-11)18(19,20)21/h6-7,10,12-13H,4-5,8-9H2,1-3H3
InChIKeyKJWPCOLPEIJLPT-UHFFFAOYSA-N
XLogP3.09
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171940394) is tert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cnc(C(F)(F)F)nc1)C2.
What is the InChIKey of tert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is KJWPCOLPEIJLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O4/c1-17(2,3)28-16(26)24-12-4-10(5-13(24)9-27-8-12)14(25)11-6-22-15(23-7-11)18(19,20)21/h6-7,10,12-13H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 401.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171940394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).