ethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate

C11H18N2O2 — CID 572521

IUPACethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate
SMILESC#CC(CNC(=O)OCC)N1CCCC1
InChIInChI=1S/C11H18N2O2/c1-3-10(13-7-5-6-8-13)9-12-11(14)15-4-2/h1,10H,4-9H2,2H3,(H,12,14)
InChIKeyHZTRZHLYZNYZRF-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.83
Rot. Bonds4

About ethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate

ethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate (PubChem CID 572521) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is ethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate
PubChem CID572521
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nameethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate
SMILESC#CC(CNC(=O)OCC)N1CCCC1
InChIInChI=1S/C11H18N2O2/c1-3-10(13-7-5-6-8-13)9-12-11(14)15-4-2/h1,10H,4-9H2,2H3,(H,12,14)
InChIKeyHZTRZHLYZNYZRF-UHFFFAOYSA-N
XLogP0.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
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 ethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate?
The IUPAC name of ethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate (CID 572521) is ethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate.
What is the SMILES notation for ethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate?
The canonical SMILES for ethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate is C#CC(CNC(=O)OCC)N1CCCC1.
What is the InChIKey of ethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate?
The InChIKey is HZTRZHLYZNYZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-3-10(13-7-5-6-8-13)9-12-11(14)15-4-2/h1,10H,4-9H2,2H3,(H,12,14).
What are the key properties of ethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate?
ethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate has a molecular weight of 210.28 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-pyrrolidin-1-ylbut-3-ynyl)carbamate is sourced from PubChem (CID 572521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).