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

C13H28N2O — CID 142409451

IUPAC3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane
SMILESCC.C[C@@]12CNC[C@]1(C)CN(CCCO)C2
InChIInChI=1S/C11H22N2O.C2H6/c1-10-6-12-7-11(10,2)9-13(8-10)4-3-5-14;1-2/h12,14H,3-9H2,1-2H3;1-2H3/t10-,11+;
InChIKeyPBGDHHVRBBAPQN-NJJJQDLFSA-N
MW228.38 g/mol
LogP1.33
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

3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane (PubChem CID 142409451) has the molecular formula C13H28N2O and a molecular weight of 228.38 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.

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
PubChem CID142409451
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane
SMILESCC.C[C@@]12CNC[C@]1(C)CN(CCCO)C2
InChIInChI=1S/C11H22N2O.C2H6/c1-10-6-12-7-11(10,2)9-13(8-10)4-3-5-14;1-2/h12,14H,3-9H2,1-2H3;1-2H3/t10-,11+;
InChIKeyPBGDHHVRBBAPQN-NJJJQDLFSA-N
XLogP1.33
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aR)-2,3a,5,6a-tetramethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-3,6-diol
CID 164680698
[2-(5-fluoropentyl)hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]methanol diacetate (salt)
CID 138382731
[2-(4,4,4-trifluorobutyl)hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]methanol diacetate (salt)
CID 138387046
3-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol
CID 118534988
3-(2,3a,6a-Trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-ol;ethane
CID 142385991
Ethane;3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-ol
CID 144962724
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
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanol
CID 163467441
5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-ol
CID 172324269
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-1-ol
CID 63221969
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-2-ol
CID 104318783

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?
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 (CID 142409451) is 3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane.
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?
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 is CC.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?
The InChIKey is PBGDHHVRBBAPQN-NJJJQDLFSA-N. The full InChI is InChI=1S/C11H22N2O.C2H6/c1-10-6-12-7-11(10,2)9-13(8-10)4-3-5-14;1-2/h12,14H,3-9H2,1-2H3;1-2H3/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?
3-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-ol;ethane has a molecular weight of 228.38 g/mol, XLogP of 1.33, 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 is sourced from PubChem (CID 142409451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).