2-prop-2-ynylpyrrolidine-2-carboxylic acid;hydrochloride

C8H12ClNO2 — CID 53398204

IUPAC2-prop-2-ynylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESC#CCC1(C(=O)O)CCCN1.Cl
InChIInChI=1S/C8H11NO2.ClH/c1-2-4-8(7(10)11)5-3-6-9-8;/h1,9H,3-6H2,(H,10,11);1H
InChIKeyHUPSJXIFWSWGFS-UHFFFAOYSA-N
MW189.64 g/mol
LogP0.64
Rot. Bonds2

About 2-prop-2-ynylpyrrolidine-2-carboxylic acid;hydrochloride

2-prop-2-ynylpyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 53398204) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is 2-prop-2-ynylpyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-prop-2-ynylpyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID53398204
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name2-prop-2-ynylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESC#CCC1(C(=O)O)CCCN1.Cl
InChIInChI=1S/C8H11NO2.ClH/c1-2-4-8(7(10)11)5-3-6-9-8;/h1,9H,3-6H2,(H,10,11);1H
InChIKeyHUPSJXIFWSWGFS-UHFFFAOYSA-N
XLogP0.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-2-carboxylic acid;hydrochloride?
The IUPAC name of 2-prop-2-ynylpyrrolidine-2-carboxylic acid;hydrochloride (CID 53398204) is 2-prop-2-ynylpyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-prop-2-ynylpyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 2-prop-2-ynylpyrrolidine-2-carboxylic acid;hydrochloride is C#CCC1(C(=O)O)CCCN1.Cl.
What is the InChIKey of 2-prop-2-ynylpyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is HUPSJXIFWSWGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.ClH/c1-2-4-8(7(10)11)5-3-6-9-8;/h1,9H,3-6H2,(H,10,11);1H.
What are the key properties of 2-prop-2-ynylpyrrolidine-2-carboxylic acid;hydrochloride?
2-prop-2-ynylpyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 189.64 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylpyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 53398204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).