2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid

C13H17ClN2O2 — CID 99909309

IUPAC2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid
SMILESC[C@@H]1CNC[C@H](C)N1c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O2/c1-8-6-15-7-9(2)16(8)10-3-4-11(13(17)18)12(14)5-10/h3-5,8-9,15H,6-7H2,1-2H3,(H,17,18)/t8-,9+
InChIKeyYTEPRSNPKRUXNQ-DTORHVGOSA-N
MW268.74 g/mol
LogP2.22
Rot. Bonds2

About 2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid

2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid (PubChem CID 99909309) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid
PubChem CID99909309
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid
SMILESC[C@@H]1CNC[C@H](C)N1c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O2/c1-8-6-15-7-9(2)16(8)10-3-4-11(13(17)18)12(14)5-10/h3-5,8-9,15H,6-7H2,1-2H3,(H,17,18)/t8-,9+
InChIKeyYTEPRSNPKRUXNQ-DTORHVGOSA-N
XLogP2.22
TPSA52.57 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 ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid
CID 76853894
2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid
CID 62946232
2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 114064213
2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid
CID 62945909
2-chloro-4-(2-methylmorpholin-4-yl)benzoic acid
CID 62946063
2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106315203
5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid
CID 40789040
(2,4-dichlorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672241
2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid
CID 99909361
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 671394
2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid
CID 155908730
(2,5-dichlorophenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63910582

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid (CID 99909309) is 2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid is C[C@@H]1CNC[C@H](C)N1c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid?
The InChIKey is YTEPRSNPKRUXNQ-DTORHVGOSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-8-6-15-7-9(2)16(8)10-3-4-11(13(17)18)12(14)5-10/h3-5,8-9,15H,6-7H2,1-2H3,(H,17,18)/t8-,9+.
What are the key properties of 2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid?
2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid has a molecular weight of 268.74 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 99909309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).