1-O-methyl 2-O-octadecyl pyrrolidine-1,2-dicarboxylate

C25H47NO4 — CID 6422735

IUPAC1-O-methyl 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OC
InChIInChI=1S/C25H47NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-24(27)23-20-19-21-26(23)25(28)29-2/h23H,3-22H2,1-2H3
InChIKeyCKZJTSNWBODILS-UHFFFAOYSA-N
MW425.65 g/mol
LogP7.02
Rot. Bonds18

About 1-O-methyl 2-O-octadecyl pyrrolidine-1,2-dicarboxylate

1-O-methyl 2-O-octadecyl pyrrolidine-1,2-dicarboxylate (PubChem CID 6422735) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is 1-O-methyl 2-O-octadecyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
PubChem CID6422735
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Name1-O-methyl 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OC
InChIInChI=1S/C25H47NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-24(27)23-20-19-21-26(23)25(28)29-2/h23H,3-22H2,1-2H3
InChIKeyCKZJTSNWBODILS-UHFFFAOYSA-N
XLogP7.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 57.02
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

(S)-Ethyl 1-acetylpyrrolidine-2-carboxylate
CID 969011
Methyl (S)-1-(ethoxycarbonyl)pyrrolidine-2-carboxylate
CID 11084871
1-Acetyl-4-acetoxyproline, cetyl ester
CID 101603178
Undecyl-6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
CID 50899262
Octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
CID 52946088
Decyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
CID 52946115
Nonyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
CID 52947359
Dodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
CID 52948608
l-Proline, n-pentafluoropropionyl-, octyl ester
CID 91735106
l-Proline, n-pentafluoropropionyl-, nonyl ester
CID 91735107
l-Proline, n-pentafluoropropionyl-, decyl ester
CID 91735109
l-Proline, n-pentafluoropropionyl-, hexadecyl ester
CID 91735110

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-octadecyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-octadecyl pyrrolidine-1,2-dicarboxylate (CID 6422735) is 1-O-methyl 2-O-octadecyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-octadecyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-octadecyl pyrrolidine-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OC.
What is the InChIKey of 1-O-methyl 2-O-octadecyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is CKZJTSNWBODILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-24(27)23-20-19-21-26(23)25(28)29-2/h23H,3-22H2,1-2H3.
What are the key properties of 1-O-methyl 2-O-octadecyl pyrrolidine-1,2-dicarboxylate?
1-O-methyl 2-O-octadecyl pyrrolidine-1,2-dicarboxylate has a molecular weight of 425.65 g/mol, XLogP of 7.02, 18 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-octadecyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6422735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).