4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid

C13H18N2O2 — CID 69043064

IUPAC4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid
SMILESC[C@@H]1CN(c2ccc(C(=O)O)cc2)C[C@H](C)N1
InChIInChI=1S/C13H18N2O2/c1-9-7-15(8-10(2)14-9)12-5-3-11(4-6-12)13(16)17/h3-6,9-10,14H,7-8H2,1-2H3,(H,16,17)/t9-,10+
InChIKeyAFHQRPMLZXWLMQ-AOOOYVTPSA-N
MW234.30 g/mol
LogP1.57
Rot. Bonds2

About 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid

4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid (PubChem CID 69043064) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid
PubChem CID69043064
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid
SMILESC[C@@H]1CN(c2ccc(C(=O)O)cc2)C[C@H](C)N1
InChIInChI=1S/C13H18N2O2/c1-9-7-15(8-10(2)14-9)12-5-3-11(4-6-12)13(16)17/h3-6,9-10,14H,7-8H2,1-2H3,(H,16,17)/t9-,10+
InChIKeyAFHQRPMLZXWLMQ-AOOOYVTPSA-N
XLogP1.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
CID 106669870
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
(3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine
CID 95438756
4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid
CID 129496619
4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid
CID 90033167
1-(4-chlorophenyl)-3,5-dimethylpiperazine
CID 22633049
4-[(3R)-3-hydroxypiperidin-1-yl]benzoic acid
CID 94373368
4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 114410061
4-(4-aminopiperidin-1-yl)benzoic acid
CID 18617654
4-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 11535980
1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone
CID 69195971
4-(3-aminopiperidin-1-yl)benzoic acid
CID 62232198

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid?
The IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid (CID 69043064) is 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid is C[C@@H]1CN(c2ccc(C(=O)O)cc2)C[C@H](C)N1.
What is the InChIKey of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid?
The InChIKey is AFHQRPMLZXWLMQ-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-7-15(8-10(2)14-9)12-5-3-11(4-6-12)13(16)17/h3-6,9-10,14H,7-8H2,1-2H3,(H,16,17)/t9-,10+.
What are the key properties of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid?
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 69043064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).