tert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

C14H20F3NO3 — CID 58278676

IUPACtert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CCC(=O)C(F)(F)F)C[C@@H]2C[C@@H]21
InChIInChI=1S/C14H20F3NO3/c1-13(2,3)21-12(20)18-9(6-8-7-10(8)18)4-5-11(19)14(15,16)17/h8-10H,4-7H2,1-3H3/t8-,9-,10+/m1/s1
InChIKeyFWEHYYOPODWVAF-BBBLOLIVSA-N
MW307.31 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58278676) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is tert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58278676
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Nametert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CCC(=O)C(F)(F)F)C[C@@H]2C[C@@H]21
InChIInChI=1S/C14H20F3NO3/c1-13(2,3)21-12(20)18-9(6-8-7-10(8)18)4-5-11(19)14(15,16)17/h8-10H,4-7H2,1-3H3/t8-,9-,10+/m1/s1
InChIKeyFWEHYYOPODWVAF-BBBLOLIVSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58278676) is tert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@H](CCC(=O)C(F)(F)F)C[C@@H]2C[C@@H]21.
What is the InChIKey of tert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is FWEHYYOPODWVAF-BBBLOLIVSA-N. The full InChI is InChI=1S/C14H20F3NO3/c1-13(2,3)21-12(20)18-9(6-8-7-10(8)18)4-5-11(19)14(15,16)17/h8-10H,4-7H2,1-3H3/t8-,9-,10+/m1/s1.
What are the key properties of tert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58278676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).