prop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate

C8H9NO3 — CID 130742388

IUPACprop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate
SMILESC#CCOC(=O)[C@H]1CCC(=O)N1
InChIInChI=1S/C8H9NO3/c1-2-5-12-8(11)6-3-4-7(10)9-6/h1,6H,3-5H2,(H,9,10)/t6-/m1/s1
InChIKeyULPJHWJGGSNZKF-ZCFIWIBFSA-N
MW167.16 g/mol
LogP-0.56
Rot. Bonds2

About prop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate

prop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate (PubChem CID 130742388) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is prop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate
PubChem CID130742388
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Nameprop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate
SMILESC#CCOC(=O)[C@H]1CCC(=O)N1
InChIInChI=1S/C8H9NO3/c1-2-5-12-8(11)6-3-4-7(10)9-6/h1,6H,3-5H2,(H,9,10)/t6-/m1/s1
InChIKeyULPJHWJGGSNZKF-ZCFIWIBFSA-N
XLogP-0.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 prop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of prop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate (CID 130742388) is prop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for prop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for prop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate is C#CCOC(=O)[C@H]1CCC(=O)N1.
What is the InChIKey of prop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is ULPJHWJGGSNZKF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H9NO3/c1-2-5-12-8(11)6-3-4-7(10)9-6/h1,6H,3-5H2,(H,9,10)/t6-/m1/s1.
What are the key properties of prop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate?
prop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 167.16 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 130742388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).