ethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate

C12H19F3N2O2 — CID 62976593

IUPACethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCN(C2CC2)C1
InChIInChI=1S/C12H19F3N2O2/c1-2-19-10(18)11(16-7-12(13,14)15)5-6-17(8-11)9-3-4-9/h9,16H,2-8H2,1H3
InChIKeyKTEQCWLKKSYVKQ-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.31
Rot. Bonds5

About ethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate

ethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate (PubChem CID 62976593) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate
PubChem CID62976593
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Nameethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCN(C2CC2)C1
InChIInChI=1S/C12H19F3N2O2/c1-2-19-10(18)11(16-7-12(13,14)15)5-6-17(8-11)9-3-4-9/h9,16H,2-8H2,1H3
InChIKeyKTEQCWLKKSYVKQ-UHFFFAOYSA-N
XLogP1.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate (CID 62976593) is ethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CCN(C2CC2)C1.
What is the InChIKey of ethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate?
The InChIKey is KTEQCWLKKSYVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-2-19-10(18)11(16-7-12(13,14)15)5-6-17(8-11)9-3-4-9/h9,16H,2-8H2,1H3.
What are the key properties of ethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate?
ethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate has a molecular weight of 280.29 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxylate is sourced from PubChem (CID 62976593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).