3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid

C21H25N3O3 — CID 122002520

IUPAC3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(CC(NC(=O)N2CCC(C)(C(=O)O)C2)c2ccccn2)cc1
InChIInChI=1S/C21H25N3O3/c1-15-6-8-16(9-7-15)13-18(17-5-3-4-11-22-17)23-20(27)24-12-10-21(2,14-24)19(25)26/h3-9,11,18H,10,12-14H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyWSRGRAQMNQYZBB-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.18
Rot. Bonds5

About 3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122002520) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122002520
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(CC(NC(=O)N2CCC(C)(C(=O)O)C2)c2ccccn2)cc1
InChIInChI=1S/C21H25N3O3/c1-15-6-8-16(9-7-15)13-18(17-5-3-4-11-22-17)23-20(27)24-12-10-21(2,14-24)19(25)26/h3-9,11,18H,10,12-14H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyWSRGRAQMNQYZBB-UHFFFAOYSA-N
XLogP3.18
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122002520) is 3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(CC(NC(=O)N2CCC(C)(C(=O)O)C2)c2ccccn2)cc1.
What is the InChIKey of 3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WSRGRAQMNQYZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-6-8-16(9-7-15)13-18(17-5-3-4-11-22-17)23-20(27)24-12-10-21(2,14-24)19(25)26/h3-9,11,18H,10,12-14H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of 3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122002520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).