methyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate

C8H9NO3 — CID 56980346

IUPACmethyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate
SMILESC#CC1(C(=O)OC)CCC(=O)N1
InChIInChI=1S/C8H9NO3/c1-3-8(7(11)12-2)5-4-6(10)9-8/h1H,4-5H2,2H3,(H,9,10)
InChIKeyORVPULVRLAZHQL-UHFFFAOYSA-N
MW167.16 g/mol
LogP-0.56
Rot. Bonds1

About methyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate

methyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 56980346) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is methyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate
PubChem CID56980346
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Namemethyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate
SMILESC#CC1(C(=O)OC)CCC(=O)N1
InChIInChI=1S/C8H9NO3/c1-3-8(7(11)12-2)5-4-6(10)9-8/h1H,4-5H2,2H3,(H,9,10)
InChIKeyORVPULVRLAZHQL-UHFFFAOYSA-N
XLogP-0.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.56
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 methyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate (CID 56980346) is methyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate is C#CC1(C(=O)OC)CCC(=O)N1.
What is the InChIKey of methyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is ORVPULVRLAZHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-3-8(7(11)12-2)5-4-6(10)9-8/h1H,4-5H2,2H3,(H,9,10).
What are the key properties of methyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate?
methyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 167.16 g/mol, XLogP of -0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 56980346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).