2-prop-2-ynylpyrrolidine-1-carboxylic acid

C8H11NO2 — CID 87310024

IUPAC2-prop-2-ynylpyrrolidine-1-carboxylic acid
SMILESC#CCC1CCCN1C(=O)O
InChIInChI=1S/C8H11NO2/c1-2-4-7-5-3-6-9(7)8(10)11/h1,7H,3-6H2,(H,10,11)
InChIKeyPUCIJUBSRFTRFM-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.15
Rot. Bonds1

About 2-prop-2-ynylpyrrolidine-1-carboxylic acid

2-prop-2-ynylpyrrolidine-1-carboxylic acid (PubChem CID 87310024) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 2-prop-2-ynylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-prop-2-ynylpyrrolidine-1-carboxylic acid
PubChem CID87310024
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name2-prop-2-ynylpyrrolidine-1-carboxylic acid
SMILESC#CCC1CCCN1C(=O)O
InChIInChI=1S/C8H11NO2/c1-2-4-7-5-3-6-9(7)8(10)11/h1,7H,3-6H2,(H,10,11)
InChIKeyPUCIJUBSRFTRFM-UHFFFAOYSA-N
XLogP1.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.15
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-prop-2-ynylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-prop-2-ynylpyrrolidine-1-carboxylic acid (CID 87310024) is 2-prop-2-ynylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-prop-2-ynylpyrrolidine-1-carboxylic acid is C#CCC1CCCN1C(=O)O.
What is the InChIKey of 2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The InChIKey is PUCIJUBSRFTRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-2-4-7-5-3-6-9(7)8(10)11/h1,7H,3-6H2,(H,10,11).
What are the key properties of 2-prop-2-ynylpyrrolidine-1-carboxylic acid?
2-prop-2-ynylpyrrolidine-1-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87310024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).