[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid

C17H23F3N2O5 — CID 155859334

IUPAC[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccoc1C(=O)N1C[C@@H]2[C@H](CN(C)C)CO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O3.C2HF3O2/c1-10-4-5-19-14(10)15(18)17-7-12-11(6-16(2)3)9-20-13(12)8-17;3-2(4,5)1(6)7/h4-5,11-13H,6-9H2,1-3H3;(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyTWZNJDZUSQAIMT-NLPVPVDASA-N
MW392.37 g/mol
LogP1.87
Rot. Bonds3

About [(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155859334) has the molecular formula C17H23F3N2O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is [(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155859334
Molecular FormulaC17H23F3N2O5
Molecular Weight392.37 g/mol
Exact Mass392.16
IUPAC Name[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccoc1C(=O)N1C[C@@H]2[C@H](CN(C)C)CO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O3.C2HF3O2/c1-10-4-5-19-14(10)15(18)17-7-12-11(6-16(2)3)9-20-13(12)8-17;3-2(4,5)1(6)7/h4-5,11-13H,6-9H2,1-3H3;(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyTWZNJDZUSQAIMT-NLPVPVDASA-N
XLogP1.87
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155859334) is [(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccoc1C(=O)N1C[C@@H]2[C@H](CN(C)C)CO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is TWZNJDZUSQAIMT-NLPVPVDASA-N. The full InChI is InChI=1S/C15H22N2O3.C2HF3O2/c1-10-4-5-19-14(10)15(18)17-7-12-11(6-16(2)3)9-20-13(12)8-17;3-2(4,5)1(6)7/h4-5,11-13H,6-9H2,1-3H3;(H,6,7)/t11-,12-,13-;/m1./s1.
What are the key properties of [(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 392.37 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).