methyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate

C11H15NO3 — CID 107991040

IUPACmethyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate
SMILESCC#CC(=O)N1CC(C)C(C(=O)OC)C1
InChIInChI=1S/C11H15NO3/c1-4-5-10(13)12-6-8(2)9(7-12)11(14)15-3/h8-9H,6-7H2,1-3H3
InChIKeyHRRQDANHUKGJCI-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.28
Rot. Bonds1

About methyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate

methyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate (PubChem CID 107991040) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate
PubChem CID107991040
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate
SMILESCC#CC(=O)N1CC(C)C(C(=O)OC)C1
InChIInChI=1S/C11H15NO3/c1-4-5-10(13)12-6-8(2)9(7-12)11(14)15-3/h8-9H,6-7H2,1-3H3
InChIKeyHRRQDANHUKGJCI-UHFFFAOYSA-N
XLogP0.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.28
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 methyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate (CID 107991040) is methyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate is CC#CC(=O)N1CC(C)C(C(=O)OC)C1.
What is the InChIKey of methyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate?
The InChIKey is HRRQDANHUKGJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-4-5-10(13)12-6-8(2)9(7-12)11(14)15-3/h8-9H,6-7H2,1-3H3.
What are the key properties of methyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate?
methyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 107991040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).