[(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate

C9H13F3N2O4 — CID 67428103

IUPAC[(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCN(C)C(=O)[C@H]1NCC(O)C1OC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-14(2)7(16)5-6(4(15)3-13-5)18-8(17)9(10,11)12/h4-6,13,15H,3H2,1-2H3/t4?,5-,6?/m0/s1
InChIKeyQBYTXERYZQUHNX-XRVVJQKQSA-N
MW270.21 g/mol
LogP-1.12
Rot. Bonds2

About [(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 67428103) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is [(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID67428103
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name[(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCN(C)C(=O)[C@H]1NCC(O)C1OC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-14(2)7(16)5-6(4(15)3-13-5)18-8(17)9(10,11)12/h4-6,13,15H,3H2,1-2H3/t4?,5-,6?/m0/s1
InChIKeyQBYTXERYZQUHNX-XRVVJQKQSA-N
XLogP-1.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 67428103) is [(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate is CN(C)C(=O)[C@H]1NCC(O)C1OC(=O)C(F)(F)F.
What is the InChIKey of [(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is QBYTXERYZQUHNX-XRVVJQKQSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-14(2)7(16)5-6(4(15)3-13-5)18-8(17)9(10,11)12/h4-6,13,15H,3H2,1-2H3/t4?,5-,6?/m0/s1.
What are the key properties of [(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 270.21 g/mol, XLogP of -1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67428103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).