3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane

C17H40N2O — CID 156720200

IUPAC3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane
SMILESC.CC.CCC.C[C@@]12CNC[C@]1(C)CN(CCCO)C2
InChIInChI=1S/C11H22N2O.C3H8.C2H6.CH4/c1-10-6-12-7-11(10,2)9-13(8-10)4-3-5-14;1-3-2;1-2;/h12,14H,3-9H2,1-2H3;3H2,1-2H3;1-2H3;1H4/t10-,11+;;;
InChIKeyPBSFFJZXFOOMRK-JBIUWVHTSA-N
MW288.52 g/mol
LogP3.38
Rot. Bonds3

About 3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane

3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane (PubChem CID 156720200) has the molecular formula C17H40N2O and a molecular weight of 288.52 g/mol. Its IUPAC name is 3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane.

Molecular Properties

Compound Name3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane
PubChem CID156720200
Molecular FormulaC17H40N2O
Molecular Weight288.52 g/mol
Exact Mass288.31
IUPAC Name3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane
SMILESC.CC.CCC.C[C@@]12CNC[C@]1(C)CN(CCCO)C2
InChIInChI=1S/C11H22N2O.C3H8.C2H6.CH4/c1-10-6-12-7-11(10,2)9-13(8-10)4-3-5-14;1-3-2;1-2;/h12,14H,3-9H2,1-2H3;3H2,1-2H3;1-2H3;1H4/t10-,11+;;;
InChIKeyPBSFFJZXFOOMRK-JBIUWVHTSA-N
XLogP3.38
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3a,6a-Trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-ol;ethane
CID 142385991
3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane
CID 142409451
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanol
CID 163467441
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-ol
CID 60916992
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-2-ol
CID 104318783
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-ol
CID 108124271
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol
CID 108124287
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-2-ol
CID 108124616
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylpropan-1-ol
CID 115872857
[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 129321744
[(3aS,6aR)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 129321863
[(3aR,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 129415852

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane?
The IUPAC name of 3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane (CID 156720200) is 3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane.
What is the SMILES notation for 3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane?
The canonical SMILES for 3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane is C.CC.CCC.C[C@@]12CNC[C@]1(C)CN(CCCO)C2.
What is the InChIKey of 3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane?
The InChIKey is PBSFFJZXFOOMRK-JBIUWVHTSA-N. The full InChI is InChI=1S/C11H22N2O.C3H8.C2H6.CH4/c1-10-6-12-7-11(10,2)9-13(8-10)4-3-5-14;1-3-2;1-2;/h12,14H,3-9H2,1-2H3;3H2,1-2H3;1-2H3;1H4/t10-,11+;;;.
What are the key properties of 3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane?
3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane has a molecular weight of 288.52 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane;methane;propane is sourced from PubChem (CID 156720200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).