1-O-methyl 2-O-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate

C13H23NO4 — CID 6422705

IUPAC1-O-methyl 2-O-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)N1CCCC1C(=O)OCCCC(C)C
InChIInChI=1S/C13H23NO4/c1-10(2)6-5-9-18-12(15)11-7-4-8-14(11)13(16)17-3/h10-11H,4-9H2,1-3H3
InChIKeyGWVFNWTZRQIHAE-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.20
Rot. Bonds5

About 1-O-methyl 2-O-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate

1-O-methyl 2-O-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate (PubChem CID 6422705) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-O-methyl 2-O-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate
PubChem CID6422705
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-O-methyl 2-O-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)N1CCCC1C(=O)OCCCC(C)C
InChIInChI=1S/C13H23NO4/c1-10(2)6-5-9-18-12(15)11-7-4-8-14(11)13(16)17-3/h10-11H,4-9H2,1-3H3
InChIKeyGWVFNWTZRQIHAE-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.20
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-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate (CID 6422705) is 1-O-methyl 2-O-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate is COC(=O)N1CCCC1C(=O)OCCCC(C)C.
What is the InChIKey of 1-O-methyl 2-O-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is GWVFNWTZRQIHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-10(2)6-5-9-18-12(15)11-7-4-8-14(11)13(16)17-3/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-O-methyl 2-O-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate?
1-O-methyl 2-O-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.20, 5 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-(4-methylpentyl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6422705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).