1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol

C12H21NO2 — CID 59072056

IUPAC1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol
SMILESCCOC(O)C1CNC2CCCC=CC21
InChIInChI=1S/C12H21NO2/c1-2-15-12(14)10-8-13-11-7-5-3-4-6-9(10)11/h4,6,9-14H,2-3,5,7-8H2,1H3
InChIKeyHGSZYOUMPIHJJT-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.29
Rot. Bonds3

About 1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol

1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol (PubChem CID 59072056) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol.

Molecular Properties

Compound Name1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol
PubChem CID59072056
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol
SMILESCCOC(O)C1CNC2CCCC=CC21
InChIInChI=1S/C12H21NO2/c1-2-15-12(14)10-8-13-11-7-5-3-4-6-9(10)11/h4,6,9-14H,2-3,5,7-8H2,1H3
InChIKeyHGSZYOUMPIHJJT-UHFFFAOYSA-N
XLogP1.29
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol?
The IUPAC name of 1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol (CID 59072056) is 1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol.
What is the SMILES notation for 1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol?
The canonical SMILES for 1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol is CCOC(O)C1CNC2CCCC=CC21.
What is the InChIKey of 1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol?
The InChIKey is HGSZYOUMPIHJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-15-12(14)10-8-13-11-7-5-3-4-6-9(10)11/h4,6,9-14H,2-3,5,7-8H2,1H3.
What are the key properties of 1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol?
1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol has a molecular weight of 211.30 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3-yl(ethoxy)methanol is sourced from PubChem (CID 59072056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).