2-pyrrolidin-1-ylethyl N-octadecylcarbamate

C25H50N2O2 — CID 18183860

IUPAC2-pyrrolidin-1-ylethyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCN1CCCC1
InChIInChI=1S/C25H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-25(28)29-24-23-27-21-18-19-22-27/h2-24H2,1H3,(H,26,28)
InChIKeyABJVHFJBZHPDDI-UHFFFAOYSA-N
MW410.69 g/mol
LogP7.07
Rot. Bonds20

About 2-pyrrolidin-1-ylethyl N-octadecylcarbamate

2-pyrrolidin-1-ylethyl N-octadecylcarbamate (PubChem CID 18183860) has the molecular formula C25H50N2O2 and a molecular weight of 410.69 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl N-octadecylcarbamate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl N-octadecylcarbamate
PubChem CID18183860
Molecular FormulaC25H50N2O2
Molecular Weight410.69 g/mol
Exact Mass410.39
IUPAC Name2-pyrrolidin-1-ylethyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCN1CCCC1
InChIInChI=1S/C25H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-25(28)29-24-23-27-21-18-19-22-27/h2-24H2,1H3,(H,26,28)
InChIKeyABJVHFJBZHPDDI-UHFFFAOYSA-N
XLogP7.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-pyrrolidin-1-ylethyl N-octadecylcarbamate?
The IUPAC name of 2-pyrrolidin-1-ylethyl N-octadecylcarbamate (CID 18183860) is 2-pyrrolidin-1-ylethyl N-octadecylcarbamate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl N-octadecylcarbamate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCCN1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl N-octadecylcarbamate?
The InChIKey is ABJVHFJBZHPDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-25(28)29-24-23-27-21-18-19-22-27/h2-24H2,1H3,(H,26,28).
What are the key properties of 2-pyrrolidin-1-ylethyl N-octadecylcarbamate?
2-pyrrolidin-1-ylethyl N-octadecylcarbamate has a molecular weight of 410.69 g/mol, XLogP of 7.07, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl N-octadecylcarbamate is sourced from PubChem (CID 18183860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).