(3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C20H22F3N3O6 — CID 155846003

IUPAC(3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C[C@]23COC[C@H]2CN(Cc2ccc4c(c2)OCO4)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4.C2HF3O2/c1-12-19-17(25-20-12)5-18-9-21(7-14(18)8-22-10-18)6-13-2-3-15-16(4-13)24-11-23-15;3-2(4,5)1(6)7/h2-4,14H,5-11H2,1H3;(H,6,7)/t14-,18+;/m1./s1
InChIKeyZSEPZNPHGDZMQN-CQZNTPMBSA-N
MW457.41 g/mol
LogP2.43
Rot. Bonds4

About (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155846003) has the molecular formula C20H22F3N3O6 and a molecular weight of 457.41 g/mol. Its IUPAC name is (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155846003
Molecular FormulaC20H22F3N3O6
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name(3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C[C@]23COC[C@H]2CN(Cc2ccc4c(c2)OCO4)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4.C2HF3O2/c1-12-19-17(25-20-12)5-18-9-21(7-14(18)8-22-10-18)6-13-2-3-15-16(4-13)24-11-23-15;3-2(4,5)1(6)7/h2-4,14H,5-11H2,1H3;(H,6,7)/t14-,18+;/m1./s1
InChIKeyZSEPZNPHGDZMQN-CQZNTPMBSA-N
XLogP2.43
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124809898
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid
CID 127022463
(3aR,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155830265
(3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155847894
2-[[(3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127023653
N-[[(3aR,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022112
(3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155833991
(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023215
8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155833070
3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155835430
N-[[(3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 127023545
2-[5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155847601

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155846003) is (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1noc(C[C@]23COC[C@H]2CN(Cc2ccc4c(c2)OCO4)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is ZSEPZNPHGDZMQN-CQZNTPMBSA-N. The full InChI is InChI=1S/C18H21N3O4.C2HF3O2/c1-12-19-17(25-20-12)5-18-9-21(7-14(18)8-22-10-18)6-13-2-3-15-16(4-13)24-11-23-15;3-2(4,5)1(6)7/h2-4,14H,5-11H2,1H3;(H,6,7)/t14-,18+;/m1./s1.
What are the key properties of (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 457.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).