2-ethynylpyrrolidine-1-carboxylic acid

C7H9NO2 — CID 19890297

IUPAC2-ethynylpyrrolidine-1-carboxylic acid
SMILESC#CC1CCCN1C(=O)O
InChIInChI=1S/C7H9NO2/c1-2-6-4-3-5-8(6)7(9)10/h1,6H,3-5H2,(H,9,10)
InChIKeyHZPFDWLMXACWOK-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.76
Rot. Bonds

About 2-ethynylpyrrolidine-1-carboxylic acid

2-ethynylpyrrolidine-1-carboxylic acid (PubChem CID 19890297) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-ethynylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-ethynylpyrrolidine-1-carboxylic acid
PubChem CID19890297
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2-ethynylpyrrolidine-1-carboxylic acid
SMILESC#CC1CCCN1C(=O)O
InChIInChI=1S/C7H9NO2/c1-2-6-4-3-5-8(6)7(9)10/h1,6H,3-5H2,(H,9,10)
InChIKeyHZPFDWLMXACWOK-UHFFFAOYSA-N
XLogP0.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-ethynylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-ethynylpyrrolidine-1-carboxylic acid (CID 19890297) is 2-ethynylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-ethynylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-ethynylpyrrolidine-1-carboxylic acid is C#CC1CCCN1C(=O)O.
What is the InChIKey of 2-ethynylpyrrolidine-1-carboxylic acid?
The InChIKey is HZPFDWLMXACWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-2-6-4-3-5-8(6)7(9)10/h1,6H,3-5H2,(H,9,10).
What are the key properties of 2-ethynylpyrrolidine-1-carboxylic acid?
2-ethynylpyrrolidine-1-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 19890297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).