(9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate

C19H33NO4 — CID 167213249

IUPAC(9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate
SMILESCC(=O)C(C)CCCCCCCCOC(=O)N1CCC(C(C)=O)C1
InChIInChI=1S/C19H33NO4/c1-15(16(2)21)10-8-6-4-5-7-9-13-24-19(23)20-12-11-18(14-20)17(3)22/h15,18H,4-14H2,1-3H3
InChIKeyUYFPJFAMLXMNOJ-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.99
Rot. Bonds11

About (9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate

(9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate (PubChem CID 167213249) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is (9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate
PubChem CID167213249
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name(9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate
SMILESCC(=O)C(C)CCCCCCCCOC(=O)N1CCC(C(C)=O)C1
InChIInChI=1S/C19H33NO4/c1-15(16(2)21)10-8-6-4-5-7-9-13-24-19(23)20-12-11-18(14-20)17(3)22/h15,18H,4-14H2,1-3H3
InChIKeyUYFPJFAMLXMNOJ-UHFFFAOYSA-N
XLogP3.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.99
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 (9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate?
The IUPAC name of (9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate (CID 167213249) is (9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate.
What is the SMILES notation for (9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate?
The canonical SMILES for (9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate is CC(=O)C(C)CCCCCCCCOC(=O)N1CCC(C(C)=O)C1.
What is the InChIKey of (9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate?
The InChIKey is UYFPJFAMLXMNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO4/c1-15(16(2)21)10-8-6-4-5-7-9-13-24-19(23)20-12-11-18(14-20)17(3)22/h15,18H,4-14H2,1-3H3.
What are the key properties of (9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate?
(9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167213249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).