(3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

C13H26N2O — CID 134351464

IUPAC(3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCOCCCN1C[C@]2(C)CN(C)C[C@]2(C)C1
InChIInChI=1S/C13H26N2O/c1-12-8-14(3)9-13(12,2)11-15(10-12)6-5-7-16-4/h5-11H2,1-4H3/t12-,13+
InChIKeyCMHPLSJGWXMMQU-BETUJISGSA-N
MW226.36 g/mol
LogP1.30
Rot. Bonds4

About (3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

(3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (PubChem CID 134351464) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
PubChem CID134351464
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCOCCCN1C[C@]2(C)CN(C)C[C@]2(C)C1
InChIInChI=1S/C13H26N2O/c1-12-8-14(3)9-13(12,2)11-15(10-12)6-5-7-16-4/h5-11H2,1-4H3/t12-,13+
InChIKeyCMHPLSJGWXMMQU-BETUJISGSA-N
XLogP1.30
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (CID 134351464) is (3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is COCCCN1C[C@]2(C)CN(C)C[C@]2(C)C1.
What is the InChIKey of (3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The InChIKey is CMHPLSJGWXMMQU-BETUJISGSA-N. The full InChI is InChI=1S/C13H26N2O/c1-12-8-14(3)9-13(12,2)11-15(10-12)6-5-7-16-4/h5-11H2,1-4H3/t12-,13+.
What are the key properties of (3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole has a molecular weight of 226.36 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(3-methoxypropyl)-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 134351464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).