tert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C19H29F3N2O4 — CID 90019360

IUPACtert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C19H29F3N2O4/c1-18(2,3)28-17(26)24-14-7-11(14)8-15(24)16(25)23-12-5-4-6-13(9-12)27-10-19(20,21)22/h11-15H,4-10H2,1-3H3,(H,23,25)/t11-,12?,13?,14-,15+/m1/s1
InChIKeyIBEQZPLBPROEQL-RUOPDXTDSA-N
MW406.45 g/mol
LogP3.39
Rot. Bonds4

About tert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 90019360) has the molecular formula C19H29F3N2O4 and a molecular weight of 406.45 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID90019360
Molecular FormulaC19H29F3N2O4
Molecular Weight406.45 g/mol
Exact Mass406.21
IUPAC Nametert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C19H29F3N2O4/c1-18(2,3)28-17(26)24-14-7-11(14)8-15(24)16(25)23-12-5-4-6-13(9-12)27-10-19(20,21)22/h11-15H,4-10H2,1-3H3,(H,23,25)/t11-,12?,13?,14-,15+/m1/s1
InChIKeyIBEQZPLBPROEQL-RUOPDXTDSA-N
XLogP3.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 90019360) is tert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is IBEQZPLBPROEQL-RUOPDXTDSA-N. The full InChI is InChI=1S/C19H29F3N2O4/c1-18(2,3)28-17(26)24-14-7-11(14)8-15(24)16(25)23-12-5-4-6-13(9-12)27-10-19(20,21)22/h11-15H,4-10H2,1-3H3,(H,23,25)/t11-,12?,13?,14-,15+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 406.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 90019360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).