2-benzyl-1-methylpyrrolidine-2-carboxylic acid

C13H17NO2 — CID 66509710

IUPAC2-benzyl-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1CCCC1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-14-9-5-8-13(14,12(15)16)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,16)
InChIKeyVPXAYHOLPNXCMS-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.78
Rot. Bonds3

About 2-benzyl-1-methylpyrrolidine-2-carboxylic acid

2-benzyl-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 66509710) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-benzyl-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-1-methylpyrrolidine-2-carboxylic acid
PubChem CID66509710
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-benzyl-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1CCCC1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-14-9-5-8-13(14,12(15)16)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,16)
InChIKeyVPXAYHOLPNXCMS-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 2-benzyl-1-methylpyrrolidine-2-carboxylic acid (CID 66509710) is 2-benzyl-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-benzyl-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-benzyl-1-methylpyrrolidine-2-carboxylic acid is CN1CCCC1(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is VPXAYHOLPNXCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-14-9-5-8-13(14,12(15)16)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,16).
What are the key properties of 2-benzyl-1-methylpyrrolidine-2-carboxylic acid?
2-benzyl-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66509710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).