[(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine

C15H22N3+ — CID 135018151

IUPAC[(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine
SMILESC[N+]1=C[C@@H]2[C@@H](CN(Cc3ccccc3)[C@H]2CN)C1
InChIInChI=1S/C15H22N3/c1-17-9-13-10-18(15(7-16)14(13)11-17)8-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10,16H2,1H3/q+1/t13-,14-,15+/m1/s1
InChIKeySDPRXMNYKMEQRZ-KFWWJZLASA-N
MW244.36 g/mol
LogP0.79
Rot. Bonds3

About [(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine

[(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine (PubChem CID 135018151) has the molecular formula C15H22N3+ and a molecular weight of 244.36 g/mol. Its IUPAC name is [(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine
PubChem CID135018151
Molecular FormulaC15H22N3+
Molecular Weight244.36 g/mol
Exact Mass244.18
IUPAC Name[(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine
SMILESC[N+]1=C[C@@H]2[C@@H](CN(Cc3ccccc3)[C@H]2CN)C1
InChIInChI=1S/C15H22N3/c1-17-9-13-10-18(15(7-16)14(13)11-17)8-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10,16H2,1H3/q+1/t13-,14-,15+/m1/s1
InChIKeySDPRXMNYKMEQRZ-KFWWJZLASA-N
XLogP0.79
TPSA32.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine?
The IUPAC name of [(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine (CID 135018151) is [(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine.
What is the SMILES notation for [(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine?
The canonical SMILES for [(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine is C[N+]1=C[C@@H]2[C@@H](CN(Cc3ccccc3)[C@H]2CN)C1.
What is the InChIKey of [(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine?
The InChIKey is SDPRXMNYKMEQRZ-KFWWJZLASA-N. The full InChI is InChI=1S/C15H22N3/c1-17-9-13-10-18(15(7-16)14(13)11-17)8-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10,16H2,1H3/q+1/t13-,14-,15+/m1/s1.
What are the key properties of [(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine?
[(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine has a molecular weight of 244.36 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aS)-2-benzyl-5-methyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-3-yl]methanamine is sourced from PubChem (CID 135018151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).