1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate

C21H37NO4 — CID 6424635

IUPAC1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate
SMILESC=CCCCCCCCCCOC(=O)C1CCCN1C(=O)OCCCC
InChIInChI=1S/C21H37NO4/c1-3-5-7-8-9-10-11-12-13-18-25-20(23)19-15-14-16-22(19)21(24)26-17-6-4-2/h3,19H,1,4-18H2,2H3
InChIKeyPEPJOFXBCAWLOM-UHFFFAOYSA-N
MW367.53 g/mol
LogP5.24
Rot. Bonds14

About 1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate

1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate (PubChem CID 6424635) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is 1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate
PubChem CID6424635
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate
SMILESC=CCCCCCCCCCOC(=O)C1CCCN1C(=O)OCCCC
InChIInChI=1S/C21H37NO4/c1-3-5-7-8-9-10-11-12-13-18-25-20(23)19-15-14-16-22(19)21(24)26-17-6-4-2/h3,19H,1,4-18H2,2H3
InChIKeyPEPJOFXBCAWLOM-UHFFFAOYSA-N
XLogP5.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate 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 1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate (CID 6424635) is 1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate is C=CCCCCCCCCCOC(=O)C1CCCN1C(=O)OCCCC.
What is the InChIKey of 1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is PEPJOFXBCAWLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO4/c1-3-5-7-8-9-10-11-12-13-18-25-20(23)19-15-14-16-22(19)21(24)26-17-6-4-2/h3,19H,1,4-18H2,2H3.
What are the key properties of 1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate?
1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate has a molecular weight of 367.53 g/mol, XLogP of 5.24, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-undec-10-enyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6424635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).