(2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C8H13F3N2O3 — CID 68577878

IUPAC(2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O.C2HF3O2/c1-7-6(9)5-3-2-4-8-5;3-2(4,5)1(6)7/h5,8H,2-4H2,1H3,(H,7,9);(H,6,7)/t5-;/m0./s1
InChIKeyYSUPDKQQXDWKNX-JEDNCBNOSA-N
MW242.20 g/mol
LogP0.12
Rot. Bonds1

About (2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68577878) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is (2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68577878
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name(2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O.C2HF3O2/c1-7-6(9)5-3-2-4-8-5;3-2(4,5)1(6)7/h5,8H,2-4H2,1H3,(H,7,9);(H,6,7)/t5-;/m0./s1
InChIKeyYSUPDKQQXDWKNX-JEDNCBNOSA-N
XLogP0.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 68577878) is (2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YSUPDKQQXDWKNX-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H12N2O.C2HF3O2/c1-7-6(9)5-3-2-4-8-5;3-2(4,5)1(6)7/h5,8H,2-4H2,1H3,(H,7,9);(H,6,7)/t5-;/m0./s1.
What are the key properties of (2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 242.20 g/mol, XLogP of 0.12, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68577878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).