3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C20H21N3O4 — CID 122078258

IUPAC3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)C1
InChIInChI=1S/C20H21N3O4/c1-20(18(25)26)11-12-23(13-20)19(27)22-16-9-7-14(8-10-16)17(24)21-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,24)(H,22,27)(H,25,26)
InChIKeyITBDBMQNTDYHEK-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.27
Rot. Bonds4

About 3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122078258) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122078258
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)C1
InChIInChI=1S/C20H21N3O4/c1-20(18(25)26)11-12-23(13-20)19(27)22-16-9-7-14(8-10-16)17(24)21-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,24)(H,22,27)(H,25,26)
InChIKeyITBDBMQNTDYHEK-UHFFFAOYSA-N
XLogP3.27
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075361
3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076054
3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076984
3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079106
3-methyl-1-[(4-pyrazol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075319
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
3-methyl-1-[(4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 63137931
3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122089272
3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079804
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
1-[(4-cyclopentyloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075770
4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122078258) is 3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)C1.
What is the InChIKey of 3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ITBDBMQNTDYHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-20(18(25)26)11-12-23(13-20)19(27)22-16-9-7-14(8-10-16)17(24)21-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,24)(H,22,27)(H,25,26).
What are the key properties of 3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122078258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).