2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate

C27H51NO4 — CID 6424628

IUPAC2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C27H51NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31-26(29)25-20-19-21-28(25)27(30)32-23-24(2)3/h24-25H,4-23H2,1-3H3
InChIKeyUZYQJWIBERCEDT-UHFFFAOYSA-N
MW453.71 g/mol
LogP7.66
Rot. Bonds19

About 2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate

2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate (PubChem CID 6424628) has the molecular formula C27H51NO4 and a molecular weight of 453.71 g/mol. Its IUPAC name is 2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
PubChem CID6424628
Molecular FormulaC27H51NO4
Molecular Weight453.71 g/mol
Exact Mass453.38
IUPAC Name2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C27H51NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31-26(29)25-20-19-21-28(25)27(30)32-23-24(2)3/h24-25H,4-23H2,1-3H3
InChIKeyUZYQJWIBERCEDT-UHFFFAOYSA-N
XLogP7.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 57.66
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 2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate (CID 6424628) is 2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCC(C)C.
What is the InChIKey of 2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is UZYQJWIBERCEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31-26(29)25-20-19-21-28(25)27(30)32-23-24(2)3/h24-25H,4-23H2,1-3H3.
What are the key properties of 2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate?
2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 453.71 g/mol, XLogP of 7.66, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-heptadecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6424628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).