3-ethynylpyrrolidine-1-carboxylic acid

C7H9NO2 — CID 18616431

IUPAC3-ethynylpyrrolidine-1-carboxylic acid
SMILESC#CC1CCN(C(=O)O)C1
InChIInChI=1S/C7H9NO2/c1-2-6-3-4-8(5-6)7(9)10/h1,6H,3-5H2,(H,9,10)
InChIKeyLWLROHAKFJDNKD-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.62
Rot. Bonds

About 3-ethynylpyrrolidine-1-carboxylic acid

3-ethynylpyrrolidine-1-carboxylic acid (PubChem CID 18616431) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 3-ethynylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-ethynylpyrrolidine-1-carboxylic acid
PubChem CID18616431
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name3-ethynylpyrrolidine-1-carboxylic acid
SMILESC#CC1CCN(C(=O)O)C1
InChIInChI=1S/C7H9NO2/c1-2-6-3-4-8(5-6)7(9)10/h1,6H,3-5H2,(H,9,10)
InChIKeyLWLROHAKFJDNKD-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
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 3-ethynylpyrrolidine-1-carboxylic acid?
The IUPAC name of 3-ethynylpyrrolidine-1-carboxylic acid (CID 18616431) is 3-ethynylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-ethynylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-ethynylpyrrolidine-1-carboxylic acid is C#CC1CCN(C(=O)O)C1.
What is the InChIKey of 3-ethynylpyrrolidine-1-carboxylic acid?
The InChIKey is LWLROHAKFJDNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-2-6-3-4-8(5-6)7(9)10/h1,6H,3-5H2,(H,9,10).
What are the key properties of 3-ethynylpyrrolidine-1-carboxylic acid?
3-ethynylpyrrolidine-1-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 18616431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).