ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H21NO3 — CID 170986368

IUPACethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCC1(O)CC2CCC(C1)N2C(=O)OCC
InChIInChI=1S/C13H21NO3/c1-3-7-13(16)8-10-5-6-11(9-13)14(10)12(15)17-4-2/h3,10-11,16H,1,4-9H2,2H3
InChIKeyQJBVPNXJHSTTKU-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.08
Rot. Bonds3

About ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170986368) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170986368
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCC1(O)CC2CCC(C1)N2C(=O)OCC
InChIInChI=1S/C13H21NO3/c1-3-7-13(16)8-10-5-6-11(9-13)14(10)12(15)17-4-2/h3,10-11,16H,1,4-9H2,2H3
InChIKeyQJBVPNXJHSTTKU-UHFFFAOYSA-N
XLogP2.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate 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 ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 170986368) is ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CCC1(O)CC2CCC(C1)N2C(=O)OCC.
What is the InChIKey of ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QJBVPNXJHSTTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-7-13(16)8-10-5-6-11(9-13)14(10)12(15)17-4-2/h3,10-11,16H,1,4-9H2,2H3.
What are the key properties of ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170986368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).