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

C10H20N2O — CID 118534988

IUPAC3-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol
SMILESCN1C[C@@H]2CN(CCCO)C[C@@H]2C1
InChIInChI=1S/C10H20N2O/c1-11-5-9-7-12(3-2-4-13)8-10(9)6-11/h9-10,13H,2-8H2,1H3/t9-,10+
InChIKeyDMCJEIDFCSTTLL-AOOOYVTPSA-N
MW184.28 g/mol
LogP-0.14
Rot. Bonds3

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

3-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol (PubChem CID 118534988) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol
PubChem CID118534988
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name3-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol
SMILESCN1C[C@@H]2CN(CCCO)C[C@@H]2C1
InChIInChI=1S/C10H20N2O/c1-11-5-9-7-12(3-2-4-13)8-10(9)6-11/h9-10,13H,2-8H2,1H3/t9-,10+
InChIKeyDMCJEIDFCSTTLL-AOOOYVTPSA-N
XLogP-0.14
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol?
The IUPAC name of 3-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol (CID 118534988) is 3-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol.
What is the SMILES notation for 3-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol?
The canonical SMILES for 3-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol is CN1C[C@@H]2CN(CCCO)C[C@@H]2C1.
What is the InChIKey of 3-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol?
The InChIKey is DMCJEIDFCSTTLL-AOOOYVTPSA-N. The full InChI is InChI=1S/C10H20N2O/c1-11-5-9-7-12(3-2-4-13)8-10(9)6-11/h9-10,13H,2-8H2,1H3/t9-,10+.
What are the key properties of 3-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol?
3-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol has a molecular weight of 184.28 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol is sourced from PubChem (CID 118534988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).