5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid

C13H17ClN2O2 — CID 107196307

IUPAC5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid
SMILESCC1(C)CCN(c2c(Cl)cc(N)cc2C(=O)O)C1
InChIInChI=1S/C13H17ClN2O2/c1-13(2)3-4-16(7-13)11-9(12(17)18)5-8(15)6-10(11)14/h5-6H,3-4,7,15H2,1-2H3,(H,17,18)
InChIKeyMRLUGUJPTGZILC-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.86
Rot. Bonds2

About 5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid

5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid (PubChem CID 107196307) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid
PubChem CID107196307
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid
SMILESCC1(C)CCN(c2c(Cl)cc(N)cc2C(=O)O)C1
InChIInChI=1S/C13H17ClN2O2/c1-13(2)3-4-16(7-13)11-9(12(17)18)5-8(15)6-10(11)14/h5-6H,3-4,7,15H2,1-2H3,(H,17,18)
InChIKeyMRLUGUJPTGZILC-UHFFFAOYSA-N
XLogP2.86
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3-chloro-2-(4-ethyl-4-methylpiperidin-1-yl)benzamide
CID 107195785
5-amino-3-chloro-2-(2,2-dimethylmorpholin-4-yl)benzamide
CID 107194238
methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate
CID 107195880
5-amino-3-chloro-2-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzoic acid
CID 107196321
(5-amino-2,3-dichlorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107185070
methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407278
5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 107195975
5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid
CID 107195739
5-amino-3-chloro-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)benzoic acid
CID 107195778
5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
CID 107196910
5-amino-3-chloro-2-(4-methylpiperidin-1-yl)benzamide
CID 107192335
3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid
CID 114067335

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid (CID 107196307) is 5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid is CC1(C)CCN(c2c(Cl)cc(N)cc2C(=O)O)C1.
What is the InChIKey of 5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid?
The InChIKey is MRLUGUJPTGZILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-13(2)3-4-16(7-13)11-9(12(17)18)5-8(15)6-10(11)14/h5-6H,3-4,7,15H2,1-2H3,(H,17,18).
What are the key properties of 5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid?
5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid has a molecular weight of 268.74 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 107196307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).