1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine

C13H22N4O3S — CID 124819783

IUPAC1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@]12COC[C@@H]1CN(S(=O)(=O)c1cn(C)cn1)C2
InChIInChI=1S/C13H22N4O3S/c1-15(2)7-13-8-17(4-11(13)6-20-9-13)21(18,19)12-5-16(3)10-14-12/h5,10-11H,4,6-9H2,1-3H3/t11-,13+/m0/s1
InChIKeyVMCRIIZTNABRDQ-WCQYABFASA-N
MW314.41 g/mol
LogP-0.38
Rot. Bonds4

About 1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine

1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine (PubChem CID 124819783) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
PubChem CID124819783
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@]12COC[C@@H]1CN(S(=O)(=O)c1cn(C)cn1)C2
InChIInChI=1S/C13H22N4O3S/c1-15(2)7-13-8-17(4-11(13)6-20-9-13)21(18,19)12-5-16(3)10-14-12/h5,10-11H,4,6-9H2,1-3H3/t11-,13+/m0/s1
InChIKeyVMCRIIZTNABRDQ-WCQYABFASA-N
XLogP-0.38
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine (CID 124819783) is 1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine is CN(C)C[C@@]12COC[C@@H]1CN(S(=O)(=O)c1cn(C)cn1)C2.
What is the InChIKey of 1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine?
The InChIKey is VMCRIIZTNABRDQ-WCQYABFASA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-15(2)7-13-8-17(4-11(13)6-20-9-13)21(18,19)12-5-16(3)10-14-12/h5,10-11H,4,6-9H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine?
1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine has a molecular weight of 314.41 g/mol, XLogP of -0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 124819783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).