2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid

C13H17N3O3 — CID 113402594

IUPAC2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
SMILESCC(=O)NC1CCN(c2ccc(N)cc2C(=O)O)C1
InChIInChI=1S/C13H17N3O3/c1-8(17)15-10-4-5-16(7-10)12-3-2-9(14)6-11(12)13(18)19/h2-3,6,10H,4-5,7,14H2,1H3,(H,15,17)(H,18,19)
InChIKeyFFNPIDTZZFNXCR-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.68
Rot. Bonds3

About 2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid

2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid (PubChem CID 113402594) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid.

Molecular Properties

Compound Name2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
PubChem CID113402594
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
SMILESCC(=O)NC1CCN(c2ccc(N)cc2C(=O)O)C1
InChIInChI=1S/C13H17N3O3/c1-8(17)15-10-4-5-16(7-10)12-3-2-9(14)6-11(12)13(18)19/h2-3,6,10H,4-5,7,14H2,1H3,(H,15,17)(H,18,19)
InChIKeyFFNPIDTZZFNXCR-UHFFFAOYSA-N
XLogP0.68
TPSA95.66 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 ≤ 50.68
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-hydroxypyrrolidin-1-yl)benzoic acid
CID 62943071
4-(3-acetamidopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 113402381
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid
CID 12784656
4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
CID 114062309
5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 12784702
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid
CID 113402378
N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 113402290
N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide
CID 114089074
5-amino-2-(3-phenylazetidin-1-yl)benzoic acid
CID 79689460
5-amino-2-thiomorpholin-4-ylbenzoic acid
CID 12784668
5-amino-2-(3-phenylpyrrolidin-1-yl)benzamide
CID 62131789

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid?
The IUPAC name of 2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid (CID 113402594) is 2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid.
What is the SMILES notation for 2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid?
The canonical SMILES for 2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid is CC(=O)NC1CCN(c2ccc(N)cc2C(=O)O)C1.
What is the InChIKey of 2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid?
The InChIKey is FFNPIDTZZFNXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8(17)15-10-4-5-16(7-10)12-3-2-9(14)6-11(12)13(18)19/h2-3,6,10H,4-5,7,14H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid?
2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid has a molecular weight of 263.30 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid is sourced from PubChem (CID 113402594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).