3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid

C14H19N3O3 — CID 106321390

IUPAC3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
SMILESCNC(=O)C1(C)CCN(c2ccc(C(=O)O)cc2N)C1
InChIInChI=1S/C14H19N3O3/c1-14(13(20)16-2)5-6-17(8-14)11-4-3-9(12(18)19)7-10(11)15/h3-4,7H,5-6,8,15H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyVPWBSDBESAKNKY-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.93
Rot. Bonds3

About 3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid

3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 106321390) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
PubChem CID106321390
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
SMILESCNC(=O)C1(C)CCN(c2ccc(C(=O)O)cc2N)C1
InChIInChI=1S/C14H19N3O3/c1-14(13(20)16-2)5-6-17(8-14)11-4-3-9(12(18)19)7-10(11)15/h3-4,7H,5-6,8,15H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyVPWBSDBESAKNKY-UHFFFAOYSA-N
XLogP0.93
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-sulfamoylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317628
5-amino-6-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 106321433
1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318487
1-(2-amino-5-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317647
5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 106318917
1-(8-aminoquinolin-5-yl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317610
1-[4-(aminomethyl)-2-methylphenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319231
3-amino-4-(3,3-diethylpyrrolidin-1-yl)-N-methylbenzamide
CID 83000296
1-(6-amino-2,3-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317572
1-(4-amino-3-methylbenzoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317442
1-(4-amino-5-carbamoyl-2-fluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106321402
1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317750

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid (CID 106321390) is 3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid is CNC(=O)C1(C)CCN(c2ccc(C(=O)O)cc2N)C1.
What is the InChIKey of 3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is VPWBSDBESAKNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-14(13(20)16-2)5-6-17(8-14)11-4-3-9(12(18)19)7-10(11)15/h3-4,7H,5-6,8,15H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid?
3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 106321390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).