1-benzylpyrrolidine-3-carboxylic acid;hydrochloride

C12H16ClNO2 — CID 45075101

IUPAC1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C12H15NO2.ClH/c14-12(15)11-6-7-13(9-11)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,14,15);1H
InChIKeyLFWISXSUMOTUQQ-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.01
Rot. Bonds3

About 1-benzylpyrrolidine-3-carboxylic acid;hydrochloride

1-benzylpyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 45075101) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 1-benzylpyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID45075101
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C12H15NO2.ClH/c14-12(15)11-6-7-13(9-11)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,14,15);1H
InChIKeyLFWISXSUMOTUQQ-UHFFFAOYSA-N
XLogP2.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-benzylpyrrolidine-3-carboxylic acid;hydrochloride (CID 45075101) is 1-benzylpyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-benzylpyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-benzylpyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzylpyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is LFWISXSUMOTUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c14-12(15)11-6-7-13(9-11)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,14,15);1H.
What are the key properties of 1-benzylpyrrolidine-3-carboxylic acid;hydrochloride?
1-benzylpyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45075101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).