2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide

C12H20F3N3O2 — CID 111428145

IUPAC2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
SMILESO=C(NC1CCN(CC(F)(F)F)C1)N1CCCC1CO
InChIInChI=1S/C12H20F3N3O2/c13-12(14,15)8-17-5-3-9(6-17)16-11(20)18-4-1-2-10(18)7-19/h9-10,19H,1-8H2,(H,16,20)
InChIKeyKNUVHXKHWRWPKW-UHFFFAOYSA-N
MW295.31 g/mol
LogP0.79
Rot. Bonds3

About 2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide

2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide (PubChem CID 111428145) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
PubChem CID111428145
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC Name2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
SMILESO=C(NC1CCN(CC(F)(F)F)C1)N1CCCC1CO
InChIInChI=1S/C12H20F3N3O2/c13-12(14,15)8-17-5-3-9(6-17)16-11(20)18-4-1-2-10(18)7-19/h9-10,19H,1-8H2,(H,16,20)
InChIKeyKNUVHXKHWRWPKW-UHFFFAOYSA-N
XLogP0.79
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide (CID 111428145) is 2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide is O=C(NC1CCN(CC(F)(F)F)C1)N1CCCC1CO.
What is the InChIKey of 2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is KNUVHXKHWRWPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c13-12(14,15)8-17-5-3-9(6-17)16-11(20)18-4-1-2-10(18)7-19/h9-10,19H,1-8H2,(H,16,20).
What are the key properties of 2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide?
2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 295.31 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111428145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).