tert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

C11H17F3N2O3 — CID 18725671

IUPACtert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c1-10(2,3)19-9(18)16-5-4-7(6-16)15-8(17)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,17)/t7-/m0/s1
InChIKeyAGQSXQUMNKZASE-ZETCQYMHSA-N
MW282.26 g/mol
LogP1.67
Rot. Bonds1

About tert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (PubChem CID 18725671) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
PubChem CID18725671
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Nametert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c1-10(2,3)19-9(18)16-5-4-7(6-16)15-8(17)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,17)/t7-/m0/s1
InChIKeyAGQSXQUMNKZASE-ZETCQYMHSA-N
XLogP1.67
TPSA58.64 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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (CID 18725671) is tert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is AGQSXQUMNKZASE-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-10(2,3)19-9(18)16-5-4-7(6-16)15-8(17)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,17)/t7-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 282.26 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18725671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).