3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C21H23N3O4 — CID 122076054

IUPAC3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C21H23N3O4/c1-14-8-9-15(18(25)22-16-6-4-3-5-7-16)12-17(14)23-20(28)24-11-10-21(2,13-24)19(26)27/h3-9,12H,10-11,13H2,1-2H3,(H,22,25)(H,23,28)(H,26,27)
InChIKeyFYOLZJYBUBAKLP-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.58
Rot. Bonds4

About 3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122076054) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122076054
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C21H23N3O4/c1-14-8-9-15(18(25)22-16-6-4-3-5-7-16)12-17(14)23-20(28)24-11-10-21(2,13-24)19(26)27/h3-9,12H,10-11,13H2,1-2H3,(H,22,25)(H,23,28)(H,26,27)
InChIKeyFYOLZJYBUBAKLP-UHFFFAOYSA-N
XLogP3.58
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078258
1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091939
1-[(2,5-dimethylphenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63135826
1-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075361
4-(furan-2-carbonyl)-N-[2-methyl-5-(phenylcarbamoyl)phenyl]piperazine-1-carboxamide
CID 52624883
1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079908
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
3-methyl-1-[[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122092574
1-[(4-methoxy-2,5-dimethylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091702
3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079804
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076984

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122076054) is 3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FYOLZJYBUBAKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14-8-9-15(18(25)22-16-6-4-3-5-7-16)12-17(14)23-20(28)24-11-10-21(2,13-24)19(26)27/h3-9,12H,10-11,13H2,1-2H3,(H,22,25)(H,23,28)(H,26,27).
What are the key properties of 3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122076054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).