(E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid

C11H17F3N2O4 — CID 71615144

IUPAC(E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESCON(C)C(=O)/C=C/[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O2.C2HF3O2/c1-11(13-2)9(12)6-5-8-4-3-7-10-8;3-2(4,5)1(6)7/h5-6,8,10H,3-4,7H2,1-2H3;(H,6,7)/b6-5+;/t8-;/m0./s1
InChIKeyPPUIKZKLQNXNAL-IUXUFCDKSA-N
MW298.26 g/mol
LogP0.95
Rot. Bonds3

About (E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid

(E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 71615144) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is (E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID71615144
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name(E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESCON(C)C(=O)/C=C/[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O2.C2HF3O2/c1-11(13-2)9(12)6-5-8-4-3-7-10-8;3-2(4,5)1(6)7/h5-6,8,10H,3-4,7H2,1-2H3;(H,6,7)/b6-5+;/t8-;/m0./s1
InChIKeyPPUIKZKLQNXNAL-IUXUFCDKSA-N
XLogP0.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[(2R)-pyrrolidin-2-yl]prop-2-enoic acid
CID 155072463
(E)-3-cyclopropyl-N-methoxy-N-methylprop-2-enamide
CID 11030053
methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 161244397
1-[(2S)-azetidin-2-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 170906116
N-methoxy-N-methyl-2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetamide
CID 125455742
(2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 21080203
(E)-3-[(2S)-azetidin-2-yl]prop-2-enoic acid
CID 172530003
pyrrolidin-2-ylmethanol;2,2,2-trifluoroacetic acid
CID 159288961
1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 46863476
methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 174559778
(Z)-2-fluoro-3-pyrrolidin-2-ylprop-2-enoic acid
CID 174209426
tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde
CID 171093384

Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 71615144) is (E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid is CON(C)C(=O)/C=C/[C@@H]1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is PPUIKZKLQNXNAL-IUXUFCDKSA-N. The full InChI is InChI=1S/C9H16N2O2.C2HF3O2/c1-11(13-2)9(12)6-5-8-4-3-7-10-8;3-2(4,5)1(6)7/h5-6,8,10H,3-4,7H2,1-2H3;(H,6,7)/b6-5+;/t8-;/m0./s1.
What are the key properties of (E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
(E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 298.26 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-N-methyl-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71615144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).