tert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C18H24F3N3O2 — CID 123982744

IUPACtert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2CC1CCc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C18H24F3N3O2/c1-17(2,3)26-16(25)24-10-12-8-11(12)9-14(24)5-4-13-6-7-22-15(23-13)18(19,20)21/h6-7,11-12,14H,4-5,8-10H2,1-3H3
InChIKeyQPWBEPHYGFFRRH-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.07
Rot. Bonds3

About tert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 123982744) has the molecular formula C18H24F3N3O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID123982744
Molecular FormulaC18H24F3N3O2
Molecular Weight371.40 g/mol
Exact Mass371.18
IUPAC Nametert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2CC1CCc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C18H24F3N3O2/c1-17(2,3)26-16(25)24-10-12-8-11(12)9-14(24)5-4-13-6-7-22-15(23-13)18(19,20)21/h6-7,11-12,14H,4-5,8-10H2,1-3H3
InChIKeyQPWBEPHYGFFRRH-UHFFFAOYSA-N
XLogP4.07
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 123982744) is tert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC2CC1CCc1ccnc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is QPWBEPHYGFFRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2/c1-17(2,3)26-16(25)24-10-12-8-11(12)9-14(24)5-4-13-6-7-22-15(23-13)18(19,20)21/h6-7,11-12,14H,4-5,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 123982744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).