1-acetyl-2-phenylpyrrolidine-2-carboxylic acid

C13H15NO3 — CID 3809436

IUPAC1-acetyl-2-phenylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CCCC1(C(=O)O)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-10(15)14-9-5-8-13(14,12(16)17)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,16,17)
InChIKeyHPDYRXSDZGHOHS-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.61
Rot. Bonds2

About 1-acetyl-2-phenylpyrrolidine-2-carboxylic acid

1-acetyl-2-phenylpyrrolidine-2-carboxylic acid (PubChem CID 3809436) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-acetyl-2-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-2-phenylpyrrolidine-2-carboxylic acid
PubChem CID3809436
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-acetyl-2-phenylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CCCC1(C(=O)O)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-10(15)14-9-5-8-13(14,12(16)17)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,16,17)
InChIKeyHPDYRXSDZGHOHS-UHFFFAOYSA-N
XLogP1.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-acetyl-2-phenylpyrrolidine-2-carboxylic acid (CID 3809436) is 1-acetyl-2-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-acetyl-2-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-acetyl-2-phenylpyrrolidine-2-carboxylic acid is CC(=O)N1CCCC1(C(=O)O)c1ccccc1.
What is the InChIKey of 1-acetyl-2-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is HPDYRXSDZGHOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10(15)14-9-5-8-13(14,12(16)17)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,16,17).
What are the key properties of 1-acetyl-2-phenylpyrrolidine-2-carboxylic acid?
1-acetyl-2-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3809436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).