tert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C15H19F3IN3O2 — CID 90292784

IUPACtert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(c3cc(I)nn3CC(F)(F)F)[C@@H]2C1
InChIInChI=1S/C15H19F3IN3O2/c1-14(2,3)24-13(23)21-5-8-9(6-21)12(8)10-4-11(19)20-22(10)7-15(16,17)18/h4,8-9,12H,5-7H2,1-3H3/t8-,9+,12?
InChIKeyDNHOKGBCXNDQMH-USUYBEQLSA-N
MW457.23 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 90292784) has the molecular formula C15H19F3IN3O2 and a molecular weight of 457.23 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID90292784
Molecular FormulaC15H19F3IN3O2
Molecular Weight457.23 g/mol
Exact Mass457.05
IUPAC Nametert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(c3cc(I)nn3CC(F)(F)F)[C@@H]2C1
InChIInChI=1S/C15H19F3IN3O2/c1-14(2,3)24-13(23)21-5-8-9(6-21)12(8)10-4-11(19)20-22(10)7-15(16,17)18/h4,8-9,12H,5-7H2,1-3H3/t8-,9+,12?
InChIKeyDNHOKGBCXNDQMH-USUYBEQLSA-N
XLogP3.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.23
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 90292784) is tert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(c3cc(I)nn3CC(F)(F)F)[C@@H]2C1.
What is the InChIKey of tert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is DNHOKGBCXNDQMH-USUYBEQLSA-N. The full InChI is InChI=1S/C15H19F3IN3O2/c1-14(2,3)24-13(23)21-5-8-9(6-21)12(8)10-4-11(19)20-22(10)7-15(16,17)18/h4,8-9,12H,5-7H2,1-3H3/t8-,9+,12?.
What are the key properties of tert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 457.23 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 90292784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).