N-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C13H21F3N2O4 — CID 175719360

IUPACN-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)C1CCN(C(C=O)C(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O2.C2HF3O2/c1-8(2)10(7-14)13-5-4-9(6-13)11(15)12-3;3-2(4,5)1(6)7/h7-10H,4-6H2,1-3H3,(H,12,15);(H,6,7)
InChIKeyRYCBLBKPXUEZBG-UHFFFAOYSA-N
MW326.32 g/mol
LogP0.91
Rot. Bonds4

About N-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

N-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175719360) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is N-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175719360
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC NameN-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)C1CCN(C(C=O)C(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O2.C2HF3O2/c1-8(2)10(7-14)13-5-4-9(6-13)11(15)12-3;3-2(4,5)1(6)7/h7-10H,4-6H2,1-3H3,(H,12,15);(H,6,7)
InChIKeyRYCBLBKPXUEZBG-UHFFFAOYSA-N
XLogP0.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-methyl-1-propan-2-ylpyrrolidine-3-carboxamide
CID 130272211
1-formyl-N-methylpyrrolidine-3-carboxamide
CID 87281380
2-methyl-3-[4-(methylcarbamoyl)piperidin-1-yl]butanoic acid
CID 79406833
(3R)-1-tert-butyl-N-methylpyrrolidine-3-carboxamide
CID 129035159
tert-butyl 2-[4-(methylcarbamoyl)piperidin-1-yl]propanoate
CID 64687530
3-[4-(methylcarbamoyl)piperidin-1-yl]prop-2-enoic acid
CID 79895989
1-acetyl-N-methylpyrrolidine-3-carboxamide;ethane
CID 171808100
2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid
CID 174766751
N,1-dimethylpiperidine-4-carboxamide;ethane
CID 156719814
1-(2-bromo-3-methylbutanoyl)-N-methylpiperidine-4-carboxamide
CID 43578941
1-(1,1-difluoro-2-hydrazinyl-2-oxoethyl)-N-methylpiperidine-4-carboxamide
CID 55213669
methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 90136532

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 175719360) is N-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)C1CCN(C(C=O)C(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RYCBLBKPXUEZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.C2HF3O2/c1-8(2)10(7-14)13-5-4-9(6-13)11(15)12-3;3-2(4,5)1(6)7/h7-10H,4-6H2,1-3H3,(H,12,15);(H,6,7).
What are the key properties of N-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 326.32 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methyl-1-oxobutan-2-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175719360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).