tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate

C12H19F3N2O3 — CID 97071797

IUPACtert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-11(2,3)20-10(19)17-5-4-8(6-17)9(18)16-7-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,18)/t8-/m1/s1
InChIKeyUYLADNKORHKQRI-MRVPVSSYSA-N
MW296.29 g/mol
LogP1.92
Rot. Bonds2

About tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 97071797) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID97071797
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Nametert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-11(2,3)20-10(19)17-5-4-8(6-17)9(18)16-7-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,18)/t8-/m1/s1
InChIKeyUYLADNKORHKQRI-MRVPVSSYSA-N
XLogP1.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate (CID 97071797) is tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is UYLADNKORHKQRI-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-11(2,3)20-10(19)17-5-4-8(6-17)9(18)16-7-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,18)/t8-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 97071797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).