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

C15H25NO4 — CID 6424264

IUPAC2-O-hexyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CCCC1C(=O)OCCCCCC
InChIInChI=1S/C15H25NO4/c1-3-5-6-7-12-19-14(17)13-9-8-10-16(13)15(18)20-11-4-2/h4,13H,2-3,5-12H2,1H3
InChIKeyJFUQIJTWMLJGIC-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.90
Rot. Bonds8

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

2-O-hexyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate (PubChem CID 6424264) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-O-hexyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-hexyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
PubChem CID6424264
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name2-O-hexyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CCCC1C(=O)OCCCCCC
InChIInChI=1S/C15H25NO4/c1-3-5-6-7-12-19-14(17)13-9-8-10-16(13)15(18)20-11-4-2/h4,13H,2-3,5-12H2,1H3
InChIKeyJFUQIJTWMLJGIC-UHFFFAOYSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.90
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-hexyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-hexyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate (CID 6424264) is 2-O-hexyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-hexyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-hexyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1CCCC1C(=O)OCCCCCC.
What is the InChIKey of 2-O-hexyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is JFUQIJTWMLJGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-3-5-6-7-12-19-14(17)13-9-8-10-16(13)15(18)20-11-4-2/h4,13H,2-3,5-12H2,1H3.
What are the key properties of 2-O-hexyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate?
2-O-hexyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-hexyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6424264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).