1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C17H25N3O5S — CID 122079995

IUPAC1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C17H25N3O5S/c1-16(2,3)19-26(24,25)13-8-6-5-7-12(13)18-15(23)20-10-9-17(4,11-20)14(21)22/h5-8,19H,9-11H2,1-4H3,(H,18,23)(H,21,22)
InChIKeyQLJBLAJOSPGPTR-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.09
Rot. Bonds4

About 1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122079995) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122079995
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C17H25N3O5S/c1-16(2,3)19-26(24,25)13-8-6-5-7-12(13)18-15(23)20-10-9-17(4,11-20)14(21)22/h5-8,19H,9-11H2,1-4H3,(H,18,23)(H,21,22)
InChIKeyQLJBLAJOSPGPTR-UHFFFAOYSA-N
XLogP2.09
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085669
3-methyl-1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122095076
3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073838
3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075136
1-[(2-cyclopentylsulfanylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075784
3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086440
1-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075361
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-[(2-methoxyphenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123407

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122079995) is 1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC(C)(C)NS(=O)(=O)c1ccccc1NC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is QLJBLAJOSPGPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-16(2,3)19-26(24,25)13-8-6-5-7-12(13)18-15(23)20-10-9-17(4,11-20)14(21)22/h5-8,19H,9-11H2,1-4H3,(H,18,23)(H,21,22).
What are the key properties of 1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122079995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).