ethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate

C12H17NO2 — CID 141050489

IUPACethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate
SMILESCCOC(=O)C1CNC2=CC=CCCC21
InChIInChI=1S/C12H17NO2/c1-2-15-12(14)10-8-13-11-7-5-3-4-6-9(10)11/h3,5,7,9-10,13H,2,4,6,8H2,1H3
InChIKeyJNANVLLKDZOEPW-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.62
Rot. Bonds2

About ethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate

ethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate (PubChem CID 141050489) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate
PubChem CID141050489
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate
SMILESCCOC(=O)C1CNC2=CC=CCCC21
InChIInChI=1S/C12H17NO2/c1-2-15-12(14)10-8-13-11-7-5-3-4-6-9(10)11/h3,5,7,9-10,13H,2,4,6,8H2,1H3
InChIKeyJNANVLLKDZOEPW-UHFFFAOYSA-N
XLogP1.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-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 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate (CID 141050489) is ethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate is CCOC(=O)C1CNC2=CC=CCCC21.
What is the InChIKey of ethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate?
The InChIKey is JNANVLLKDZOEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-15-12(14)10-8-13-11-7-5-3-4-6-9(10)11/h3,5,7,9-10,13H,2,4,6,8H2,1H3.
What are the key properties of ethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate?
ethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-3-carboxylate is sourced from PubChem (CID 141050489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).