2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid

C10H16F3NO3 — CID 21080209

IUPAC2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H15NO.C2HF3O2/c1-6(2)8(10)7-4-3-5-9-7;3-2(4,5)1(6)7/h6-7,9H,3-5H2,1-2H3;(H,6,7)/t7-;/m0./s1
InChIKeyWMWDJHWMRWVMAB-FJXQXJEOSA-N
MW255.24 g/mol
LogP1.60
Rot. Bonds2

About 2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid

2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 21080209) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID21080209
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H15NO.C2HF3O2/c1-6(2)8(10)7-4-3-5-9-7;3-2(4,5)1(6)7/h6-7,9H,3-5H2,1-2H3;(H,6,7)/t7-;/m0./s1
InChIKeyWMWDJHWMRWVMAB-FJXQXJEOSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 21080209) is 2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid is CC(C)C(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is WMWDJHWMRWVMAB-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H15NO.C2HF3O2/c1-6(2)8(10)7-4-3-5-9-7;3-2(4,5)1(6)7/h6-7,9H,3-5H2,1-2H3;(H,6,7)/t7-;/m0./s1.
What are the key properties of 2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 255.24 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21080209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).