2-O-dodecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate

C21H37NO4 — CID 6424270

IUPAC2-O-dodecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CCCC1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C21H37NO4/c1-3-5-6-7-8-9-10-11-12-13-18-25-20(23)19-15-14-16-22(19)21(24)26-17-4-2/h4,19H,2-3,5-18H2,1H3
InChIKeyWZVNNRMSQUXSNZ-UHFFFAOYSA-N
MW367.53 g/mol
LogP5.24
Rot. Bonds14

About 2-O-dodecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate

2-O-dodecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate (PubChem CID 6424270) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is 2-O-dodecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-dodecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
PubChem CID6424270
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name2-O-dodecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CCCC1C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C21H37NO4/c1-3-5-6-7-8-9-10-11-12-13-18-25-20(23)19-15-14-16-22(19)21(24)26-17-4-2/h4,19H,2-3,5-18H2,1H3
InChIKeyWZVNNRMSQUXSNZ-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-dodecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-dodecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate (CID 6424270) is 2-O-dodecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-dodecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-dodecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1CCCC1C(=O)OCCCCCCCCCCCC.
What is the InChIKey of 2-O-dodecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is WZVNNRMSQUXSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO4/c1-3-5-6-7-8-9-10-11-12-13-18-25-20(23)19-15-14-16-22(19)21(24)26-17-4-2/h4,19H,2-3,5-18H2,1H3.
What are the key properties of 2-O-dodecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
2-O-dodecyl 1-O-prop-2-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 2-O-dodecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6424270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).