2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide

C13H21F3N2O3 — CID 59898859

IUPAC2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide
SMILESCC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N1CC(C)C(O)C1
InChIInChI=1S/C13H21F3N2O3/c1-7(2)4-9(17-12(21)13(14,15)16)11(20)18-5-8(3)10(19)6-18/h7-10,19H,4-6H2,1-3H3,(H,17,21)/t8?,9-,10?/m0/s1
InChIKeyFRQNJJVRJHUPBG-KYHHOPLUSA-N
MW310.32 g/mol
LogP0.92
Rot. Bonds4

About 2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide

2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide (PubChem CID 59898859) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide
PubChem CID59898859
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide
SMILESCC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N1CC(C)C(O)C1
InChIInChI=1S/C13H21F3N2O3/c1-7(2)4-9(17-12(21)13(14,15)16)11(20)18-5-8(3)10(19)6-18/h7-10,19H,4-6H2,1-3H3,(H,17,21)/t8?,9-,10?/m0/s1
InChIKeyFRQNJJVRJHUPBG-KYHHOPLUSA-N
XLogP0.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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 2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide (CID 59898859) is 2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide is CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N1CC(C)C(O)C1.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide?
The InChIKey is FRQNJJVRJHUPBG-KYHHOPLUSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-7(2)4-9(17-12(21)13(14,15)16)11(20)18-5-8(3)10(19)6-18/h7-10,19H,4-6H2,1-3H3,(H,17,21)/t8?,9-,10?/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide?
2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide has a molecular weight of 310.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 59898859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).