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

C17H27N3O3 — CID 54325411

IUPAC[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)OC1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C17H27N3O3/c1-2-3-9-18-17(22)23-15-8-14-20(16(15)21)13-7-6-12-19-10-4-5-11-19/h15H,2-5,8-14H2,1H3,(H,18,22)
InChIKeySUOKQFMFFMQXMN-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.21
Rot. Bonds6

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

[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate (PubChem CID 54325411) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate.

Molecular Properties

Compound Name[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate
PubChem CID54325411
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)OC1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C17H27N3O3/c1-2-3-9-18-17(22)23-15-8-14-20(16(15)21)13-7-6-12-19-10-4-5-11-19/h15H,2-5,8-14H2,1H3,(H,18,22)
InChIKeySUOKQFMFFMQXMN-UHFFFAOYSA-N
XLogP1.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.21
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate?
The IUPAC name of [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate (CID 54325411) is [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate.
What is the SMILES notation for [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate?
The canonical SMILES for [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate is CCCCNC(=O)OC1CCN(CC#CCN2CCCC2)C1=O.
What is the InChIKey of [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate?
The InChIKey is SUOKQFMFFMQXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-2-3-9-18-17(22)23-15-8-14-20(16(15)21)13-7-6-12-19-10-4-5-11-19/h15H,2-5,8-14H2,1H3,(H,18,22).
What are the key properties of [2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate?
[2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-butylcarbamate has a molecular weight of 321.42 g/mol, XLogP of 1.21, 6 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-butylcarbamate is sourced from PubChem (CID 54325411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).