pentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate

C18H25NO4 — CID 91715357

IUPACpentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)c1cccc(OC)c1
InChIInChI=1S/C18H25NO4/c1-3-4-5-12-23-18(21)16-10-7-11-19(16)17(20)14-8-6-9-15(13-14)22-2/h6,8-9,13,16H,3-5,7,10-12H2,1-2H3
InChIKeyXJEONSJXRHMHIJ-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.03
Rot. Bonds7

About pentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate

pentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91715357) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is pentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID91715357
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namepentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)c1cccc(OC)c1
InChIInChI=1S/C18H25NO4/c1-3-4-5-12-23-18(21)16-10-7-11-19(16)17(20)14-8-6-9-15(13-14)22-2/h6,8-9,13,16H,3-5,7,10-12H2,1-2H3
InChIKeyXJEONSJXRHMHIJ-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pentyl 1-(3-methoxybenzoyl)pyrrolidine-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 pentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of pentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate (CID 91715357) is pentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for pentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for pentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate is CCCCCOC(=O)C1CCCN1C(=O)c1cccc(OC)c1.
What is the InChIKey of pentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is XJEONSJXRHMHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-4-5-12-23-18(21)16-10-7-11-19(16)17(20)14-8-6-9-15(13-14)22-2/h6,8-9,13,16H,3-5,7,10-12H2,1-2H3.
What are the key properties of pentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
pentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91715357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).