3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

C36H48FN5O9S — CID 143977711

About 3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 143977711) has the molecular formula C36H48FN5O9S and a molecular weight of 745.87 g/mol. Its IUPAC name is 3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
• PubChem CID: 143977711
• Molecular Formula: C36H48FN5O9S
• Molecular Weight: 745.87 g/mol
• Exact Mass: 745.32
• IUPAC Name: 3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
• SMILES: CCC1CC1(NC(=O)C1CCCN1C(=O)CC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.Nc1cccc(C(=O)O)c1.O=C(O)N1Cc2cccc(F)c2C1
• InChI: InChI=1S/C20H33N3O5S.C9H8FNO2.C7H7NO2/c1-5-13-11-20(13,18(26)22-29(27,28)14-8-9-14)21-17(25)15-7-6-10-23(15)16(24)12-19(2,3)4;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;8-6-3-1-2-5(4-6)7(9)10/h13-15H,5-12H2,1-4H3,(H,21,25)(H,22,26);1-3H,4-5H2,(H,12,13);1-4H,8H2,(H,9,10)
• InChIKey: SNFORNGCMVYLQQ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 216.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.87
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The IUPAC name of 3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (CID 143977711) is 3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.

What is the SMILES notation for 3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The canonical SMILES for 3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is CCC1CC1(NC(=O)C1CCCN1C(=O)CC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.Nc1cccc(C(=O)O)c1.O=C(O)N1Cc2cccc(F)c2C1.

What is the InChIKey of 3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The InChIKey is SNFORNGCMVYLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5S.C9H8FNO2.C7H7NO2/c1-5-13-11-20(13,18(26)22-29(27,28)14-8-9-14)21-17(25)15-7-6-10-23(15)16(24)12-19(2,3)4;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;8-6-3-1-2-5(4-6)7(9)10/h13-15H,5-12H2,1-4H3,(H,21,25)(H,22,26);1-3H,4-5H2,(H,12,13);1-4H,8H2,(H,9,10).

What are the key properties of 3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 745.87 g/mol, XLogP of 4.09, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminobenzoic acid;N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 143977711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).