1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate

C27H51NO5 — CID 91725946

IUPAC1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCCOC
InChIInChI=1S/C27H51NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-32-26(29)25-20-19-21-28(25)27(30)33-24-23-31-2/h25H,3-24H2,1-2H3
InChIKeyIKAMBIHNBOFZQM-UHFFFAOYSA-N
MW469.71 g/mol
LogP7.04
Rot. Bonds21

About 1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate

1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate (PubChem CID 91725946) has the molecular formula C27H51NO5 and a molecular weight of 469.71 g/mol. Its IUPAC name is 1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
PubChem CID91725946
Molecular FormulaC27H51NO5
Molecular Weight469.71 g/mol
Exact Mass469.38
IUPAC Name1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCCOC
InChIInChI=1S/C27H51NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-32-26(29)25-20-19-21-28(25)27(30)33-24-23-31-2/h25H,3-24H2,1-2H3
InChIKeyIKAMBIHNBOFZQM-UHFFFAOYSA-N
XLogP7.04
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
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
1-O-(2-methoxyethyl) 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91725937
2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615
1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837289
2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
CID 6424266
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 91726883
2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
CID 91724315

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate (CID 91725946) is 1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCCOC.
What is the InChIKey of 1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is IKAMBIHNBOFZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-32-26(29)25-20-19-21-28(25)27(30)33-24-23-31-2/h25H,3-24H2,1-2H3.
What are the key properties of 1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate?
1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate has a molecular weight of 469.71 g/mol, XLogP of 7.04, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 91725946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).