ethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate

C13H23NO3 — CID 57279960

IUPACethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCCCCCC1N=C(OC)CC1C(=O)OCC
InChIInChI=1S/C13H23NO3/c1-4-6-7-8-11-10(13(15)17-5-2)9-12(14-11)16-3/h10-11H,4-9H2,1-3H3
InChIKeyCDSCQJHHVUWQDB-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.56
Rot. Bonds6

About ethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate

ethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate (PubChem CID 57279960) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate
PubChem CID57279960
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCCCCCC1N=C(OC)CC1C(=O)OCC
InChIInChI=1S/C13H23NO3/c1-4-6-7-8-11-10(13(15)17-5-2)9-12(14-11)16-3/h10-11H,4-9H2,1-3H3
InChIKeyCDSCQJHHVUWQDB-UHFFFAOYSA-N
XLogP2.56
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-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 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate (CID 57279960) is ethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate is CCCCCC1N=C(OC)CC1C(=O)OCC.
What is the InChIKey of ethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate?
The InChIKey is CDSCQJHHVUWQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-6-7-8-11-10(13(15)17-5-2)9-12(14-11)16-3/h10-11H,4-9H2,1-3H3.
What are the key properties of ethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate?
ethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-2-pentyl-3,4-dihydro-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 57279960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).