4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate

C11H18N2O2 — CID 19843

IUPAC4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCC#CCN1CCCC1
InChIInChI=1S/C11H18N2O2/c1-12(2)11(14)15-10-6-5-9-13-7-3-4-8-13/h3-4,7-10H2,1-2H3
InChIKeyNMOFRJYUOJLQCW-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.78
Rot. Bonds2

About 4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate

4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate (PubChem CID 19843) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate
PubChem CID19843
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCC#CCN1CCCC1
InChIInChI=1S/C11H18N2O2/c1-12(2)11(14)15-10-6-5-9-13-7-3-4-8-13/h3-4,7-10H2,1-2H3
InChIKeyNMOFRJYUOJLQCW-UHFFFAOYSA-N
XLogP0.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate?
The IUPAC name of 4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate (CID 19843) is 4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate.
What is the SMILES notation for 4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate?
The canonical SMILES for 4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate is CN(C)C(=O)OCC#CCN1CCCC1.
What is the InChIKey of 4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate?
The InChIKey is NMOFRJYUOJLQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-12(2)11(14)15-10-6-5-9-13-7-3-4-8-13/h3-4,7-10H2,1-2H3.
What are the key properties of 4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate?
4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate has a molecular weight of 210.28 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylbut-2-ynyl N,N-dimethylcarbamate is sourced from PubChem (CID 19843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).