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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Related Compounds

4-(4-hydroxybenzoyl)-N-[2-(4-methylphenyl)-1-pyridin-2-ylethyl]piperidine-1-carboxamide
CID 86960523
N-[2-(4-methylphenyl)-1-pyridin-2-ylethyl]butanamide
CID 56791179
2-chloro-N-[2-(4-methylphenyl)-1-pyridin-2-ylethyl]acetamide;hydrochloride
CID 154856536
1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122002590
N-[(1S)-2-(4-methylphenyl)-1-pyridin-2-ylethyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 96550885
N'-[(1R)-2-(4-methylphenyl)-1-pyridin-2-ylethyl]-N-(1-methylpyrazol-4-yl)oxamide
CID 96539654
N-[2-(4-methylphenyl)-1-pyridin-2-ylethyl]pyridine-3-carboxamide
CID 56791178
4-[[2-(4-chlorophenyl)-1-pyridin-2-ylethyl]carbamoyl]morpholine-2-carboxylic acid
CID 154740314
4-methyl-N-[(1R)-2-(4-methylphenyl)-1-pyridin-2-ylethyl]-1,3-thiazole-5-carboxamide
CID 96550906
2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide
CID 84586028
1-(2-benzamido-3-phenylpropanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256449
N-[(1S)-2-(4-methylphenyl)-1-pyridin-2-ylethyl]-4-pyrazol-1-ylbutanamide
CID 96550907

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).