1-benzylpyrrolidine-3-carboxylic acid

C12H15NO2 — CID 4617348

IUPAC1-benzylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C12H15NO2/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)
InChIKeyRLRDUQNUBMAYDS-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.59
Rot. Bonds3

About 1-benzylpyrrolidine-3-carboxylic acid

1-benzylpyrrolidine-3-carboxylic acid (PubChem CID 4617348) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-benzylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzylpyrrolidine-3-carboxylic acid
PubChem CID4617348
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-benzylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C12H15NO2/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)
InChIKeyRLRDUQNUBMAYDS-UHFFFAOYSA-N
XLogP1.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.59
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?
The IUPAC name of 1-benzylpyrrolidine-3-carboxylic acid (CID 4617348) is 1-benzylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzylpyrrolidine-3-carboxylic acid?
The InChIKey is RLRDUQNUBMAYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/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).
What are the key properties of 1-benzylpyrrolidine-3-carboxylic acid?
1-benzylpyrrolidine-3-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 1.59, 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 is sourced from PubChem (CID 4617348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).