tert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate

C16H21F3N4O2 — CID 166082618

IUPACtert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncc(C(F)(F)F)nc3CC[C@@H]2C1
InChIInChI=1S/C16H21F3N4O2/c1-15(2,3)25-14(24)22-6-7-23-10(9-22)4-5-11-13(23)20-8-12(21-11)16(17,18)19/h8,10H,4-7,9H2,1-3H3/t10-/m1/s1
InChIKeyMFXGRTHMDVPOTQ-SNVBAGLBSA-N
MW358.36 g/mol
LogP2.87
Rot. Bonds

About tert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate

tert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate (PubChem CID 166082618) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is tert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
PubChem CID166082618
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Nametert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncc(C(F)(F)F)nc3CC[C@@H]2C1
InChIInChI=1S/C16H21F3N4O2/c1-15(2,3)25-14(24)22-6-7-23-10(9-22)4-5-11-13(23)20-8-12(21-11)16(17,18)19/h8,10H,4-7,9H2,1-3H3/t10-/m1/s1
InChIKeyMFXGRTHMDVPOTQ-SNVBAGLBSA-N
XLogP2.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
The IUPAC name of tert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate (CID 166082618) is tert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate.
What is the SMILES notation for tert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
The canonical SMILES for tert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate is CC(C)(C)OC(=O)N1CCN2c3ncc(C(F)(F)F)nc3CC[C@@H]2C1.
What is the InChIKey of tert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
The InChIKey is MFXGRTHMDVPOTQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21F3N4O2/c1-15(2,3)25-14(24)22-6-7-23-10(9-22)4-5-11-13(23)20-8-12(21-11)16(17,18)19/h8,10H,4-7,9H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
tert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate is sourced from PubChem (CID 166082618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).