tert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C14H21F3N2O4 — CID 71250461

IUPACtert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(C(=O)NCC(O)C(F)(F)F)C1
InChIInChI=1S/C14H21F3N2O4/c1-12(2,3)23-11(22)19-6-8-4-13(8,7-19)10(21)18-5-9(20)14(15,16)17/h8-9,20H,4-7H2,1-3H3,(H,18,21)
InChIKeyICFHFITUSLIVBV-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.28
Rot. Bonds3

About tert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 71250461) has the molecular formula C14H21F3N2O4 and a molecular weight of 338.33 g/mol. Its IUPAC name is tert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID71250461
Molecular FormulaC14H21F3N2O4
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Nametert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(C(=O)NCC(O)C(F)(F)F)C1
InChIInChI=1S/C14H21F3N2O4/c1-12(2,3)23-11(22)19-6-8-4-13(8,7-19)10(21)18-5-9(20)14(15,16)17/h8-9,20H,4-7H2,1-3H3,(H,18,21)
InChIKeyICFHFITUSLIVBV-UHFFFAOYSA-N
XLogP1.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 71250461) is tert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC2(C(=O)NCC(O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is ICFHFITUSLIVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O4/c1-12(2,3)23-11(22)19-6-8-4-13(8,7-19)10(21)18-5-9(20)14(15,16)17/h8-9,20H,4-7H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 338.33 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 71250461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).