(3aS,6aR)-5-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C14H28N2O — CID 118531447

IUPAC(3aS,6aR)-5-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOCCCN1C[C@@H]2CN(C(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C14H28N2O/c1-14(2,3)16-10-12-8-15(6-5-7-17-4)9-13(12)11-16/h12-13H,5-11H2,1-4H3/t12-,13+
InChIKeyXOEMFTBOAHHTPK-BETUJISGSA-N
MW240.39 g/mol
LogP1.68
Rot. Bonds4

About (3aS,6aR)-5-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aS,6aR)-5-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 118531447) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is (3aS,6aR)-5-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID118531447
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name(3aS,6aR)-5-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOCCCN1C[C@@H]2CN(C(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C14H28N2O/c1-14(2,3)16-10-12-8-15(6-5-7-17-4)9-13(12)11-16/h12-13H,5-11H2,1-4H3/t12-,13+
InChIKeyXOEMFTBOAHHTPK-BETUJISGSA-N
XLogP1.68
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.68
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-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 118531447) is (3aS,6aR)-5-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is COCCCN1C[C@@H]2CN(C(C)(C)C)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is XOEMFTBOAHHTPK-BETUJISGSA-N. The full InChI is InChI=1S/C14H28N2O/c1-14(2,3)16-10-12-8-15(6-5-7-17-4)9-13(12)11-16/h12-13H,5-11H2,1-4H3/t12-,13+.
What are the key properties of (3aS,6aR)-5-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 240.39 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-tert-butyl-2-(3-methoxypropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118531447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).