tert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C11H17F3N2O3 — CID 169231378

IUPACtert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(N)=O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c1-9(2,3)19-8(18)16-5-4-10(6-16,7(15)17)11(12,13)14/h4-6H2,1-3H3,(H2,15,17)
InChIKeyXXXKMBCZOLKSDE-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.66
Rot. Bonds1

About tert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 169231378) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID169231378
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Nametert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(N)=O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c1-9(2,3)19-8(18)16-5-4-10(6-16,7(15)17)11(12,13)14/h4-6H2,1-3H3,(H2,15,17)
InChIKeyXXXKMBCZOLKSDE-UHFFFAOYSA-N
XLogP1.66
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 169231378) is tert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(N)=O)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is XXXKMBCZOLKSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-9(2,3)19-8(18)16-5-4-10(6-16,7(15)17)11(12,13)14/h4-6H2,1-3H3,(H2,15,17).
What are the key properties of tert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 282.26 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbamoyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169231378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).