1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate

C21H39NO4 — CID 6422725

IUPAC1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OC
InChIInChI=1S/C21H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-26-20(23)19-16-15-17-22(19)21(24)25-2/h19H,3-18H2,1-2H3
InChIKeyHPTNJLDIUZONMW-UHFFFAOYSA-N
MW369.55 g/mol
LogP5.46
Rot. Bonds14

About 1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate

1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate (PubChem CID 6422725) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is 1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate
PubChem CID6422725
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OC
InChIInChI=1S/C21H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-26-20(23)19-16-15-17-22(19)21(24)25-2/h19H,3-18H2,1-2H3
InChIKeyHPTNJLDIUZONMW-UHFFFAOYSA-N
XLogP5.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate (CID 6422725) is 1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate is CCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OC.
What is the InChIKey of 1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is HPTNJLDIUZONMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-26-20(23)19-16-15-17-22(19)21(24)25-2/h19H,3-18H2,1-2H3.
What are the key properties of 1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate?
1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate has a molecular weight of 369.55 g/mol, XLogP of 5.46, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-tetradecyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6422725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).