4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol

C11H22N2O — CID 66209592

IUPAC4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol
SMILESCC1C2CNCC2CN1CCCCO
InChIInChI=1S/C11H22N2O/c1-9-11-7-12-6-10(11)8-13(9)4-2-3-5-14/h9-12,14H,2-8H2,1H3
InChIKeyVTQYLLPURZGFPD-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.30
Rot. Bonds4

About 4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol

4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol (PubChem CID 66209592) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol.

Molecular Properties

Compound Name4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol
PubChem CID66209592
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol
SMILESCC1C2CNCC2CN1CCCCO
InChIInChI=1S/C11H22N2O/c1-9-11-7-12-6-10(11)8-13(9)4-2-3-5-14/h9-12,14H,2-8H2,1H3
InChIKeyVTQYLLPURZGFPD-UHFFFAOYSA-N
XLogP0.30
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.30
H-Bond Donors ≤ 52
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 4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol?
The IUPAC name of 4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol (CID 66209592) is 4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol.
What is the SMILES notation for 4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol?
The canonical SMILES for 4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol is CC1C2CNCC2CN1CCCCO.
What is the InChIKey of 4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol?
The InChIKey is VTQYLLPURZGFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-9-11-7-12-6-10(11)8-13(9)4-2-3-5-14/h9-12,14H,2-8H2,1H3.
What are the key properties of 4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol?
4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol has a molecular weight of 198.31 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-ol is sourced from PubChem (CID 66209592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).