5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid

C13H17ClN2O3 — CID 107196910

IUPAC5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
SMILESNc1cc(Cl)c(N2CCC(CCO)C2)c(C(=O)O)c1
InChIInChI=1S/C13H17ClN2O3/c14-11-6-9(15)5-10(13(18)19)12(11)16-3-1-8(7-16)2-4-17/h5-6,8,17H,1-4,7,15H2,(H,18,19)
InChIKeyVUIMLLNEQJEYHO-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.83
Rot. Bonds4

About 5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid

5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 107196910) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID107196910
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
SMILESNc1cc(Cl)c(N2CCC(CCO)C2)c(C(=O)O)c1
InChIInChI=1S/C13H17ClN2O3/c14-11-6-9(15)5-10(13(18)19)12(11)16-3-1-8(7-16)2-4-17/h5-6,8,17H,1-4,7,15H2,(H,18,19)
InChIKeyVUIMLLNEQJEYHO-UHFFFAOYSA-N
XLogP1.83
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.83
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'}

Analyze 5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic 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

5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 107195975
[1-(4-amino-2,6-dichlorophenyl)pyrrolidin-3-yl]methanol
CID 106890701
5-amino-3-chloro-2-(3-hydroxypyrrolidin-1-yl)benzamide
CID 107195728
2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
CID 114278376
3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid
CID 107191183
2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 114195412
5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid
CID 107195739
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide
CID 107194274
5-amino-3-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzamide
CID 107195794
5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid
CID 107196307
5-amino-3-chloro-2-(4-methylpiperidin-1-yl)benzamide
CID 107192335
2-[1-(3-aminophenyl)pyrrolidin-3-yl]ethanol
CID 114796856

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid (CID 107196910) is 5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid is Nc1cc(Cl)c(N2CCC(CCO)C2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is VUIMLLNEQJEYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-11-6-9(15)5-10(13(18)19)12(11)16-3-1-8(7-16)2-4-17/h5-6,8,17H,1-4,7,15H2,(H,18,19).
What are the key properties of 5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid?
5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 284.74 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 107196910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).