3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol

C13H26N2O — CID 118531468

IUPAC3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol
SMILESCC(C)(C)N1C[C@H]2CN(CCCO)C[C@H]2C1
InChIInChI=1S/C13H26N2O/c1-13(2,3)15-9-11-7-14(5-4-6-16)8-12(11)10-15/h11-12,16H,4-10H2,1-3H3/t11-,12+
InChIKeySCVXLKPEZLEHIE-TXEJJXNPSA-N
MW226.36 g/mol
LogP1.03
Rot. Bonds3

About 3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol

3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol (PubChem CID 118531468) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol
PubChem CID118531468
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol
SMILESCC(C)(C)N1C[C@H]2CN(CCCO)C[C@H]2C1
InChIInChI=1S/C13H26N2O/c1-13(2,3)15-9-11-7-14(5-4-6-16)8-12(11)10-15/h11-12,16H,4-10H2,1-3H3/t11-,12+
InChIKeySCVXLKPEZLEHIE-TXEJJXNPSA-N
XLogP1.03
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
The IUPAC name of 3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol (CID 118531468) is 3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
The canonical SMILES for 3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol is CC(C)(C)N1C[C@H]2CN(CCCO)C[C@H]2C1.
What is the InChIKey of 3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
The InChIKey is SCVXLKPEZLEHIE-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H26N2O/c1-13(2,3)15-9-11-7-14(5-4-6-16)8-12(11)10-15/h11-12,16H,4-10H2,1-3H3/t11-,12+.
What are the key properties of 3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol has a molecular weight of 226.36 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol is sourced from PubChem (CID 118531468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).