4-ethynyl-2-methylpyrrolidine-1-carboxylic acid

C8H11NO2 — CID 90317127

IUPAC4-ethynyl-2-methylpyrrolidine-1-carboxylic acid
SMILESC#CC1CC(C)N(C(=O)O)C1
InChIInChI=1S/C8H11NO2/c1-3-7-4-6(2)9(5-7)8(10)11/h1,6-7H,4-5H2,2H3,(H,10,11)
InChIKeyMVQFKLBTEXGBPL-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.01
Rot. Bonds

About 4-ethynyl-2-methylpyrrolidine-1-carboxylic acid

4-ethynyl-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 90317127) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 4-ethynyl-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-ethynyl-2-methylpyrrolidine-1-carboxylic acid
PubChem CID90317127
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name4-ethynyl-2-methylpyrrolidine-1-carboxylic acid
SMILESC#CC1CC(C)N(C(=O)O)C1
InChIInChI=1S/C8H11NO2/c1-3-7-4-6(2)9(5-7)8(10)11/h1,6-7H,4-5H2,2H3,(H,10,11)
InChIKeyMVQFKLBTEXGBPL-UHFFFAOYSA-N
XLogP1.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.01
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 4-ethynyl-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-ethynyl-2-methylpyrrolidine-1-carboxylic acid (CID 90317127) is 4-ethynyl-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-ethynyl-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-ethynyl-2-methylpyrrolidine-1-carboxylic acid is C#CC1CC(C)N(C(=O)O)C1.
What is the InChIKey of 4-ethynyl-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is MVQFKLBTEXGBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-7-4-6(2)9(5-7)8(10)11/h1,6-7H,4-5H2,2H3,(H,10,11).
What are the key properties of 4-ethynyl-2-methylpyrrolidine-1-carboxylic acid?
4-ethynyl-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90317127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).