[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

C18H25F3N2O4S — CID 127022213

IUPAC[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2C[C@@H]3COC[C@]3(CN(C)C)C2)sc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-11-5-14(21-12(11)2)15(19)18-6-13-7-20-10-16(13,9-18)8-17(3)4;3-2(4,5)1(6)7/h5,13H,6-10H2,1-4H3;(H,6,7)/t13-,16+;/m1./s1
InChIKeyNKJLBVDDSUSRHK-CACIRBSMSA-N
MW422.47 g/mol
LogP2.65
Rot. Bonds3

About [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022213) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022213
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2C[C@@H]3COC[C@]3(CN(C)C)C2)sc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-11-5-14(21-12(11)2)15(19)18-6-13-7-20-10-16(13,9-18)8-17(3)4;3-2(4,5)1(6)7/h5,13H,6-10H2,1-4H3;(H,6,7)/t13-,16+;/m1./s1
InChIKeyNKJLBVDDSUSRHK-CACIRBSMSA-N
XLogP2.65
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127022213) is [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)N2C[C@@H]3COC[C@]3(CN(C)C)C2)sc1C.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is NKJLBVDDSUSRHK-CACIRBSMSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-11-5-14(21-12(11)2)15(19)18-6-13-7-20-10-16(13,9-18)8-17(3)4;3-2(4,5)1(6)7/h5,13H,6-10H2,1-4H3;(H,6,7)/t13-,16+;/m1./s1.
What are the key properties of [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4,5-dimethylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).