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

C15H30N2O — CID 118531481

IUPAC4-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCN1C[C@@H]2CN(C(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C15H30N2O/c1-14(2,3)17-10-12-8-16(9-13(12)11-17)7-6-15(4,5)18/h12-13,18H,6-11H2,1-5H3/t12-,13+
InChIKeyJWMWUGPOFFEFOW-BETUJISGSA-N
MW254.42 g/mol
LogP1.81
Rot. Bonds3

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

4-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylbutan-2-ol (PubChem CID 118531481) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is 4-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylbutan-2-ol
PubChem CID118531481
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name4-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCN1C[C@@H]2CN(C(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C15H30N2O/c1-14(2,3)17-10-12-8-16(9-13(12)11-17)7-6-15(4,5)18/h12-13,18H,6-11H2,1-5H3/t12-,13+
InChIKeyJWMWUGPOFFEFOW-BETUJISGSA-N
XLogP1.81
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylbutan-2-ol (CID 118531481) is 4-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylbutan-2-ol is CC(C)(O)CCN1C[C@@H]2CN(C(C)(C)C)C[C@@H]2C1.
What is the InChIKey of 4-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylbutan-2-ol?
The InChIKey is JWMWUGPOFFEFOW-BETUJISGSA-N. The full InChI is InChI=1S/C15H30N2O/c1-14(2,3)17-10-12-8-16(9-13(12)11-17)7-6-15(4,5)18/h12-13,18H,6-11H2,1-5H3/t12-,13+.
What are the key properties of 4-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylbutan-2-ol?
4-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylbutan-2-ol has a molecular weight of 254.42 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-5-tert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 118531481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).