1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid

C20H21NO3 — CID 46872386

IUPAC1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(Cc1ccccc1)c1ccc(CN2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C20H21NO3/c22-19(12-15-4-2-1-3-5-15)17-8-6-16(7-9-17)13-21-11-10-18(14-21)20(23)24/h1-9,18H,10-14H2,(H,23,24)
InChIKeyPZGJKOHHWVNHMG-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.02
Rot. Bonds6

About 1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 46872386) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID46872386
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(Cc1ccccc1)c1ccc(CN2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C20H21NO3/c22-19(12-15-4-2-1-3-5-15)17-8-6-16(7-9-17)13-21-11-10-18(14-21)20(23)24/h1-9,18H,10-14H2,(H,23,24)
InChIKeyPZGJKOHHWVNHMG-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 46872386) is 1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is O=C(Cc1ccccc1)c1ccc(CN2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PZGJKOHHWVNHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c22-19(12-15-4-2-1-3-5-15)17-8-6-16(7-9-17)13-21-11-10-18(14-21)20(23)24/h1-9,18H,10-14H2,(H,23,24).
What are the key properties of 1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-phenylacetyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 46872386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).