ethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate

C21H25NO4 — CID 11485045

IUPACethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)Cc1c(C2CC2)c(C(=O)OCC)cn1Cc1ccccc1
InChIInChI=1S/C21H25NO4/c1-3-25-19(23)12-18-20(16-10-11-16)17(21(24)26-4-2)14-22(18)13-15-8-6-5-7-9-15/h5-9,14,16H,3-4,10-13H2,1-2H3
InChIKeyDBBVXTKDMBCQNQ-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.70
Rot. Bonds8

About ethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate

ethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate (PubChem CID 11485045) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate
PubChem CID11485045
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)Cc1c(C2CC2)c(C(=O)OCC)cn1Cc1ccccc1
InChIInChI=1S/C21H25NO4/c1-3-25-19(23)12-18-20(16-10-11-16)17(21(24)26-4-2)14-22(18)13-15-8-6-5-7-9-15/h5-9,14,16H,3-4,10-13H2,1-2H3
InChIKeyDBBVXTKDMBCQNQ-UHFFFAOYSA-N
XLogP3.70
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)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-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate (CID 11485045) is ethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate is CCOC(=O)Cc1c(C2CC2)c(C(=O)OCC)cn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate?
The InChIKey is DBBVXTKDMBCQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-25-19(23)12-18-20(16-10-11-16)17(21(24)26-4-2)14-22(18)13-15-8-6-5-7-9-15/h5-9,14,16H,3-4,10-13H2,1-2H3.
What are the key properties of ethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate?
ethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-cyclopropyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 11485045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).