3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

C17H18N2O3S — CID 122075136

IUPAC3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccccc2-c2cccs2)C1
InChIInChI=1S/C17H18N2O3S/c1-17(15(20)21)8-9-19(11-17)16(22)18-13-6-3-2-5-12(13)14-7-4-10-23-14/h2-7,10H,8-9,11H2,1H3,(H,18,22)(H,20,21)
InChIKeyBYCSCWUMBJPRPU-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.74
Rot. Bonds3

About 3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122075136) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122075136
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccccc2-c2cccs2)C1
InChIInChI=1S/C17H18N2O3S/c1-17(15(20)21)8-9-19(11-17)16(22)18-13-6-3-2-5-12(13)14-7-4-10-23-14/h2-7,10H,8-9,11H2,1H3,(H,18,22)(H,20,21)
InChIKeyBYCSCWUMBJPRPU-UHFFFAOYSA-N
XLogP3.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086440
3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073838
1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079908
3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085669
1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079995
1-[(2-cyclopentylsulfanylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075784
1-[[2-chloro-3-(difluoromethyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089782
3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078258
1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122094681
1-[(2-methoxyphenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123407
1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088443

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122075136) is 3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2ccccc2-c2cccs2)C1.
What is the InChIKey of 3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BYCSCWUMBJPRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-17(15(20)21)8-9-19(11-17)16(22)18-13-6-3-2-5-12(13)14-7-4-10-23-14/h2-7,10H,8-9,11H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122075136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).