tert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C16H19F4N3O2 — CID 67229888

IUPACtert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C(F)[C@H]1CN2c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C16H19F4N3O2/c1-15(2,3)25-14(24)23-8-10-13(17)11(23)7-22(10)12-6-9(4-5-21-12)16(18,19)20/h4-6,10-11,13H,7-8H2,1-3H3/t10-,11+,13?/m0/s1
InChIKeyZOHNPJKCXAJWRU-VUDPYIQVSA-N
MW361.34 g/mol
LogP3.25
Rot. Bonds1

About tert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67229888) has the molecular formula C16H19F4N3O2 and a molecular weight of 361.34 g/mol. Its IUPAC name is tert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID67229888
Molecular FormulaC16H19F4N3O2
Molecular Weight361.34 g/mol
Exact Mass361.14
IUPAC Nametert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C(F)[C@H]1CN2c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C16H19F4N3O2/c1-15(2,3)25-14(24)23-8-10-13(17)11(23)7-22(10)12-6-9(4-5-21-12)16(18,19)20/h4-6,10-11,13H,7-8H2,1-3H3/t10-,11+,13?/m0/s1
InChIKeyZOHNPJKCXAJWRU-VUDPYIQVSA-N
XLogP3.25
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 67229888) is tert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C(F)[C@H]1CN2c1cc(C(F)(F)F)ccn1.
What is the InChIKey of tert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZOHNPJKCXAJWRU-VUDPYIQVSA-N. The full InChI is InChI=1S/C16H19F4N3O2/c1-15(2,3)25-14(24)23-8-10-13(17)11(23)7-22(10)12-6-9(4-5-21-12)16(18,19)20/h4-6,10-11,13H,7-8H2,1-3H3/t10-,11+,13?/m0/s1.
What are the key properties of tert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 361.34 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S)-7-fluoro-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 67229888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).