[(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate

C13H20F3N3O3 — CID 178119665

IUPAC[(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate
SMILESCN(C)C/C=C(/OC(=O)C(F)(F)F)C(=O)N1CC[C@H](CN)C1
InChIInChI=1S/C13H20F3N3O3/c1-18(2)5-4-10(22-12(21)13(14,15)16)11(20)19-6-3-9(7-17)8-19/h4,9H,3,5-8,17H2,1-2H3/b10-4+/t9-/m1/s1
InChIKeyXIBJBYUIJWCVRO-BZFUBLJMSA-N
MW323.32 g/mol
LogP0.34
Rot. Bonds5

About [(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate

[(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 178119665) has the molecular formula C13H20F3N3O3 and a molecular weight of 323.32 g/mol. Its IUPAC name is [(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate
PubChem CID178119665
Molecular FormulaC13H20F3N3O3
Molecular Weight323.32 g/mol
Exact Mass323.15
IUPAC Name[(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate
SMILESCN(C)C/C=C(/OC(=O)C(F)(F)F)C(=O)N1CC[C@H](CN)C1
InChIInChI=1S/C13H20F3N3O3/c1-18(2)5-4-10(22-12(21)13(14,15)16)11(20)19-6-3-9(7-17)8-19/h4,9H,3,5-8,17H2,1-2H3/b10-4+/t9-/m1/s1
InChIKeyXIBJBYUIJWCVRO-BZFUBLJMSA-N
XLogP0.34
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate (CID 178119665) is [(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate is CN(C)C/C=C(/OC(=O)C(F)(F)F)C(=O)N1CC[C@H](CN)C1.
What is the InChIKey of [(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is XIBJBYUIJWCVRO-BZFUBLJMSA-N. The full InChI is InChI=1S/C13H20F3N3O3/c1-18(2)5-4-10(22-12(21)13(14,15)16)11(20)19-6-3-9(7-17)8-19/h4,9H,3,5-8,17H2,1-2H3/b10-4+/t9-/m1/s1.
What are the key properties of [(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate?
[(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 323.32 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 178119665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).