1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate

C28H53NO4 — CID 20837289

IUPAC1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C28H53NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-32-27(30)26-21-20-22-29(26)28(31)33-24-25(2)3/h25-26H,4-24H2,1-3H3/t26-/m0/s1
InChIKeyOGJMVABFGDCCPE-SANMLTNESA-N
MW467.74 g/mol
LogP8.05
Rot. Bonds20

About 1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate

1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 20837289) has the molecular formula C28H53NO4 and a molecular weight of 467.74 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID20837289
Molecular FormulaC28H53NO4
Molecular Weight467.74 g/mol
Exact Mass467.40
IUPAC Name1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C28H53NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-32-27(30)26-21-20-22-29(26)28(31)33-24-25(2)3/h25-26H,4-24H2,1-3H3/t26-/m0/s1
InChIKeyOGJMVABFGDCCPE-SANMLTNESA-N
XLogP8.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 58.05
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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Related Compounds

2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837282
1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
CID 91725946
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615
2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
CID 6424266
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
CID 91724315
1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate
CID 91724316

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 20837289) is 1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is OGJMVABFGDCCPE-SANMLTNESA-N. The full InChI is InChI=1S/C28H53NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-32-27(30)26-21-20-22-29(26)28(31)33-24-25(2)3/h25-26H,4-24H2,1-3H3/t26-/m0/s1.
What are the key properties of 1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 467.74 g/mol, XLogP of 8.05, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 20837289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).