ethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C21H26N2O2 — CID 11724711

IUPACethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(CC1c1ccc(-c3cccn3C)cc1)N2
InChIInChI=1S/C21H26N2O2/c1-3-25-21(24)20-17(13-16-10-11-18(20)22-16)14-6-8-15(9-7-14)19-5-4-12-23(19)2/h4-9,12,16-18,20,22H,3,10-11,13H2,1-2H3
InChIKeyGTYWOJXLKBBLCQ-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.48
Rot. Bonds4

About ethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

ethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 11724711) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID11724711
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Nameethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(CC1c1ccc(-c3cccn3C)cc1)N2
InChIInChI=1S/C21H26N2O2/c1-3-25-21(24)20-17(13-16-10-11-18(20)22-16)14-6-8-15(9-7-14)19-5-4-12-23(19)2/h4-9,12,16-18,20,22H,3,10-11,13H2,1-2H3
InChIKeyGTYWOJXLKBBLCQ-UHFFFAOYSA-N
XLogP3.48
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-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-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of ethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 11724711) is ethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is CCOC(=O)C1C2CCC(CC1c1ccc(-c3cccn3C)cc1)N2.
What is the InChIKey of ethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is GTYWOJXLKBBLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-3-25-21(24)20-17(13-16-10-11-18(20)22-16)14-6-8-15(9-7-14)19-5-4-12-23(19)2/h4-9,12,16-18,20,22H,3,10-11,13H2,1-2H3.
What are the key properties of ethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
ethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 11724711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).