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

C15H22F3N5O4 — CID 155866996

IUPAC[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@]12COC[C@H]1CN(C(=O)c1ncn(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N5O2.C2HF3O2/c1-16(2)6-13-7-18(4-10(13)5-20-8-13)12(19)11-14-9-17(3)15-11;3-2(4,5)1(6)7/h9-10H,4-8H2,1-3H3;(H,6,7)/t10-,13+;/m1./s1
InChIKeyWJCSFMREYFDJAT-HTKOBJQYSA-N
MW393.37 g/mol
LogP0.10
Rot. Bonds3

About [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methyl-1,2,4-triazol-3-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]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155866996) has the molecular formula C15H22F3N5O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methyl-1,2,4-triazol-3-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]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155866996
Molecular FormulaC15H22F3N5O4
Molecular Weight393.37 g/mol
Exact Mass393.16
IUPAC Name[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@]12COC[C@H]1CN(C(=O)c1ncn(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N5O2.C2HF3O2/c1-16(2)6-13-7-18(4-10(13)5-20-8-13)12(19)11-14-9-17(3)15-11;3-2(4,5)1(6)7/h9-10H,4-8H2,1-3H3;(H,6,7)/t10-,13+;/m1./s1
InChIKeyWJCSFMREYFDJAT-HTKOBJQYSA-N
XLogP0.10
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2-Methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155858258
(3aR,6aR)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155865220
[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155866129
(3aR,6aR)-5-[2-(dimethylamino)ethyl]-2-(1-methyl-1,2,4-triazole-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155866754
[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 129553619
[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 129554216
[(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 129554360
[rel-(3aR,6aS)-5-[(5-methoxy-1-methyl-1H-1,2,4-triazol-3-yl)carbonyl]tetrahydro-1H-furo[3,4-c]pyrrol-3a(3H)-yl]methanol
CID 162638832

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]-(1-methyl-1,2,4-triazol-3-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]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155866996) is [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methyl-1,2,4-triazol-3-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]-(1-methyl-1,2,4-triazol-3-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]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is CN(C)C[C@]12COC[C@H]1CN(C(=O)c1ncn(C)n1)C2.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]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WJCSFMREYFDJAT-HTKOBJQYSA-N. The full InChI is InChI=1S/C13H21N5O2.C2HF3O2/c1-16(2)6-13-7-18(4-10(13)5-20-8-13)12(19)11-14-9-17(3)15-11;3-2(4,5)1(6)7/h9-10H,4-8H2,1-3H3;(H,6,7)/t10-,13+;/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]-(1-methyl-1,2,4-triazol-3-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]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 393.37 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).