1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol

C11H21NO2 — CID 67961647

IUPAC1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol
SMILESCCOC(C)(O)C1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C11H21NO2/c1-3-14-11(2,13)10-4-8-6-12-7-9(8)5-10/h8-10,12-13H,3-7H2,1-2H3/t8-,9+,10?,11?
InChIKeyUBMYXEKRPRGFHZ-IXBNRNDTSA-N
MW199.29 g/mol
LogP0.98
Rot. Bonds3

About 1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol

1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol (PubChem CID 67961647) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol.

Molecular Properties

Compound Name1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol
PubChem CID67961647
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol
SMILESCCOC(C)(O)C1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C11H21NO2/c1-3-14-11(2,13)10-4-8-6-12-7-9(8)5-10/h8-10,12-13H,3-7H2,1-2H3/t8-,9+,10?,11?
InChIKeyUBMYXEKRPRGFHZ-IXBNRNDTSA-N
XLogP0.98
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol?
The IUPAC name of 1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol (CID 67961647) is 1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol.
What is the SMILES notation for 1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol?
The canonical SMILES for 1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol is CCOC(C)(O)C1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol?
The InChIKey is UBMYXEKRPRGFHZ-IXBNRNDTSA-N. The full InChI is InChI=1S/C11H21NO2/c1-3-14-11(2,13)10-4-8-6-12-7-9(8)5-10/h8-10,12-13H,3-7H2,1-2H3/t8-,9+,10?,11?.
What are the key properties of 1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol?
1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol has a molecular weight of 199.29 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-1-ethoxyethanol is sourced from PubChem (CID 67961647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).