N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C13H21F3N2O3 — CID 61245334

IUPACN-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCC(C)CC(CO)NC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-8(2)3-10(6-19)17-12(21)9-4-11(20)18(5-9)7-13(14,15)16/h8-10,19H,3-7H2,1-2H3,(H,17,21)
InChIKeyIMGAFWJEZCRNGL-UHFFFAOYSA-N
MW310.32 g/mol
LogP0.92
Rot. Bonds6

About N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 61245334) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID61245334
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC NameN-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCC(C)CC(CO)NC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-8(2)3-10(6-19)17-12(21)9-4-11(20)18(5-9)7-13(14,15)16/h8-10,19H,3-7H2,1-2H3,(H,17,21)
InChIKeyIMGAFWJEZCRNGL-UHFFFAOYSA-N
XLogP0.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 61245334) is N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is CC(C)CC(CO)NC(=O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is IMGAFWJEZCRNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-8(2)3-10(6-19)17-12(21)9-4-11(20)18(5-9)7-13(14,15)16/h8-10,19H,3-7H2,1-2H3,(H,17,21).
What are the key properties of N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 310.32 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 61245334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).