[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate

C21H35N3O3 — CID 54534302

IUPAC[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
SMILESCCCCCCCCNC(=O)OC1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C21H35N3O3/c1-2-3-4-5-6-7-13-22-21(26)27-19-12-18-24(20(19)25)17-11-10-16-23-14-8-9-15-23/h19H,2-9,12-18H2,1H3,(H,22,26)
InChIKeyYYRZQCKPWARSCD-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.77
Rot. Bonds10

About [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate

[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate (PubChem CID 54534302) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate.

Molecular Properties

Compound Name[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
PubChem CID54534302
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
SMILESCCCCCCCCNC(=O)OC1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C21H35N3O3/c1-2-3-4-5-6-7-13-22-21(26)27-19-12-18-24(20(19)25)17-11-10-16-23-14-8-9-15-23/h19H,2-9,12-18H2,1H3,(H,22,26)
InChIKeyYYRZQCKPWARSCD-UHFFFAOYSA-N
XLogP2.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate?
The IUPAC name of [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate (CID 54534302) is [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate.
What is the SMILES notation for [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate?
The canonical SMILES for [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate is CCCCCCCCNC(=O)OC1CCN(CC#CCN2CCCC2)C1=O.
What is the InChIKey of [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate?
The InChIKey is YYRZQCKPWARSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-2-3-4-5-6-7-13-22-21(26)27-19-12-18-24(20(19)25)17-11-10-16-23-14-8-9-15-23/h19H,2-9,12-18H2,1H3,(H,22,26).
What are the key properties of [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate?
[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate has a molecular weight of 377.53 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate is sourced from PubChem (CID 54534302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).