[(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate

C9H13F3N2O3 — CID 67429483

IUPAC[(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCNC(=O)[C@@H]1C[C@@H](OC(=O)C(F)(F)F)CN1C
InChIInChI=1S/C9H13F3N2O3/c1-13-7(15)6-3-5(4-14(6)2)17-8(16)9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,15)/t5-,6+/m1/s1
InChIKeyIGEWEORXLNSXFI-RITPCOANSA-N
MW254.21 g/mol
LogP-0.09
Rot. Bonds2

About [(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 67429483) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is [(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID67429483
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name[(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCNC(=O)[C@@H]1C[C@@H](OC(=O)C(F)(F)F)CN1C
InChIInChI=1S/C9H13F3N2O3/c1-13-7(15)6-3-5(4-14(6)2)17-8(16)9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,15)/t5-,6+/m1/s1
InChIKeyIGEWEORXLNSXFI-RITPCOANSA-N
XLogP-0.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 67429483) is [(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate is CNC(=O)[C@@H]1C[C@@H](OC(=O)C(F)(F)F)CN1C.
What is the InChIKey of [(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is IGEWEORXLNSXFI-RITPCOANSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-13-7(15)6-3-5(4-14(6)2)17-8(16)9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,15)/t5-,6+/m1/s1.
What are the key properties of [(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 254.21 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-methyl-5-(methylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67429483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).