5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid

C13H17N3O3 — CID 114082441

IUPAC5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid
SMILESCC1(C(N)=O)CCN(c2ccc(N)cc2C(=O)O)C1
InChIInChI=1S/C13H17N3O3/c1-13(12(15)19)4-5-16(7-13)10-3-2-8(14)6-9(10)11(17)18/h2-3,6H,4-5,7,14H2,1H3,(H2,15,19)(H,17,18)
InChIKeyLNHIANQVTSXGSL-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.67
Rot. Bonds3

About 5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid

5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid (PubChem CID 114082441) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid
PubChem CID114082441
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid
SMILESCC1(C(N)=O)CCN(c2ccc(N)cc2C(=O)O)C1
InChIInChI=1S/C13H17N3O3/c1-13(12(15)19)4-5-16(7-13)10-3-2-8(14)6-9(10)11(17)18/h2-3,6H,4-5,7,14H2,1H3,(H2,15,19)(H,17,18)
InChIKeyLNHIANQVTSXGSL-UHFFFAOYSA-N
XLogP0.67
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzamide
CID 103357701
5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102745193
5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
CID 79688545
1-(2-carbamoylphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147406
5-amino-2-thiomorpholin-4-ylbenzoic acid
CID 12784668
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932235
5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide
CID 107458168
5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 106318917
5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 12784702
5-amino-6-(3-carbamoyl-3-methylpyrrolidin-1-yl)pyridine-2-carboxylic acid
CID 114082438
5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 64694563
5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid
CID 62943071

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid (CID 114082441) is 5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid is CC1(C(N)=O)CCN(c2ccc(N)cc2C(=O)O)C1.
What is the InChIKey of 5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid?
The InChIKey is LNHIANQVTSXGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-13(12(15)19)4-5-16(7-13)10-3-2-8(14)6-9(10)11(17)18/h2-3,6H,4-5,7,14H2,1H3,(H2,15,19)(H,17,18).
What are the key properties of 5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid?
5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid has a molecular weight of 263.30 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 114082441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).