tert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C17H23F3N4O2 — CID 59363723

IUPACtert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C17H23F3N4O2/c1-16(2,3)26-15(25)24-9-11-4-10(11)5-13(24)8-23-14-21-6-12(7-22-14)17(18,19)20/h6-7,10-11,13H,4-5,8-9H2,1-3H3,(H,21,22,23)/t10-,11+,13+/m1/s1
InChIKeyWJWLCONEZPVJTK-MDZLAQPJSA-N
MW372.39 g/mol
LogP3.55
Rot. Bonds3

About tert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59363723) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is tert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59363723
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Nametert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C17H23F3N4O2/c1-16(2,3)26-15(25)24-9-11-4-10(11)5-13(24)8-23-14-21-6-12(7-22-14)17(18,19)20/h6-7,10-11,13H,4-5,8-9H2,1-3H3,(H,21,22,23)/t10-,11+,13+/m1/s1
InChIKeyWJWLCONEZPVJTK-MDZLAQPJSA-N
XLogP3.55
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 59363723) is tert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of tert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is WJWLCONEZPVJTK-MDZLAQPJSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-16(2,3)26-15(25)24-9-11-4-10(11)5-13(24)8-23-14-21-6-12(7-22-14)17(18,19)20/h6-7,10-11,13H,4-5,8-9H2,1-3H3,(H,21,22,23)/t10-,11+,13+/m1/s1.
What are the key properties of tert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59363723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).