3-amino-1-benzylpyrrolidine-3-carboxylic acid

C12H16N2O2 — CID 10857011

IUPAC3-amino-1-benzylpyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(Cc2ccccc2)C1
InChIInChI=1S/C12H16N2O2/c13-12(11(15)16)6-7-14(9-12)8-10-4-2-1-3-5-10/h1-5H,6-9,13H2,(H,15,16)
InChIKeyIXBOFOMZFVXPTF-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.67
Rot. Bonds3

About 3-amino-1-benzylpyrrolidine-3-carboxylic acid

3-amino-1-benzylpyrrolidine-3-carboxylic acid (PubChem CID 10857011) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-amino-1-benzylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-benzylpyrrolidine-3-carboxylic acid
PubChem CID10857011
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-amino-1-benzylpyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(Cc2ccccc2)C1
InChIInChI=1S/C12H16N2O2/c13-12(11(15)16)6-7-14(9-12)8-10-4-2-1-3-5-10/h1-5H,6-9,13H2,(H,15,16)
InChIKeyIXBOFOMZFVXPTF-UHFFFAOYSA-N
XLogP0.67
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-benzylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-benzylpyrrolidine-3-carboxylic acid (CID 10857011) is 3-amino-1-benzylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-benzylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-benzylpyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(Cc2ccccc2)C1.
What is the InChIKey of 3-amino-1-benzylpyrrolidine-3-carboxylic acid?
The InChIKey is IXBOFOMZFVXPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-12(11(15)16)6-7-14(9-12)8-10-4-2-1-3-5-10/h1-5H,6-9,13H2,(H,15,16).
What are the key properties of 3-amino-1-benzylpyrrolidine-3-carboxylic acid?
3-amino-1-benzylpyrrolidine-3-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-benzylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10857011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).