tert-butyl formate;4-ethynyl-2-methylpyrrolidine

C12H21NO2 — CID 174782211

IUPACtert-butyl formate;4-ethynyl-2-methylpyrrolidine
SMILESC#CC1CNC(C)C1.CC(C)(C)OC=O
InChIInChI=1S/C7H11N.C5H10O2/c1-3-7-4-6(2)8-5-7;1-5(2,3)7-4-6/h1,6-8H,4-5H2,2H3;4H,1-3H3
InChIKeyJQNFFBAUSIJXCI-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.58
Rot. Bonds1

About tert-butyl formate;4-ethynyl-2-methylpyrrolidine

tert-butyl formate;4-ethynyl-2-methylpyrrolidine (PubChem CID 174782211) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is tert-butyl formate;4-ethynyl-2-methylpyrrolidine.

Molecular Properties

Compound Nametert-butyl formate;4-ethynyl-2-methylpyrrolidine
PubChem CID174782211
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Nametert-butyl formate;4-ethynyl-2-methylpyrrolidine
SMILESC#CC1CNC(C)C1.CC(C)(C)OC=O
InChIInChI=1S/C7H11N.C5H10O2/c1-3-7-4-6(2)8-5-7;1-5(2,3)7-4-6/h1,6-8H,4-5H2,2H3;4H,1-3H3
InChIKeyJQNFFBAUSIJXCI-UHFFFAOYSA-N
XLogP1.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;4-ethynyl-2-methylpyrrolidine?
The IUPAC name of tert-butyl formate;4-ethynyl-2-methylpyrrolidine (CID 174782211) is tert-butyl formate;4-ethynyl-2-methylpyrrolidine.
What is the SMILES notation for tert-butyl formate;4-ethynyl-2-methylpyrrolidine?
The canonical SMILES for tert-butyl formate;4-ethynyl-2-methylpyrrolidine is C#CC1CNC(C)C1.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;4-ethynyl-2-methylpyrrolidine?
The InChIKey is JQNFFBAUSIJXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N.C5H10O2/c1-3-7-4-6(2)8-5-7;1-5(2,3)7-4-6/h1,6-8H,4-5H2,2H3;4H,1-3H3.
What are the key properties of tert-butyl formate;4-ethynyl-2-methylpyrrolidine?
tert-butyl formate;4-ethynyl-2-methylpyrrolidine has a molecular weight of 211.31 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-ethynyl-2-methylpyrrolidine is sourced from PubChem (CID 174782211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).