tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate

C12H19NO2 — CID 138112214

IUPACtert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate
SMILESC#CC1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO2/c1-6-12(5)7-8-13(9-12)10(14)15-11(2,3)4/h1H,7-9H2,2-5H3
InChIKeyXABXFOQDOYKTHU-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.27
Rot. Bonds

About tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate

tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate (PubChem CID 138112214) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate
PubChem CID138112214
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate
SMILESC#CC1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO2/c1-6-12(5)7-8-13(9-12)10(14)15-11(2,3)4/h1H,7-9H2,2-5H3
InChIKeyXABXFOQDOYKTHU-UHFFFAOYSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate (CID 138112214) is tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate is C#CC1(C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate?
The InChIKey is XABXFOQDOYKTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-6-12(5)7-8-13(9-12)10(14)15-11(2,3)4/h1H,7-9H2,2-5H3.
What are the key properties of tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate?
tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 138112214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).