4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid

C12H14N2O3 — CID 125457971

IUPAC4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid
SMILESC[C@H]1CN[C@@H](c2ccc(C(=O)O)cc2)C(=O)N1
InChIInChI=1S/C12H14N2O3/c1-7-6-13-10(11(15)14-7)8-2-4-9(5-3-8)12(16)17/h2-5,7,10,13H,6H2,1H3,(H,14,15)(H,16,17)/t7-,10-/m0/s1
InChIKeyNBHJINSKEOWMNR-XVKPBYJWSA-N
MW234.25 g/mol
LogP0.53
Rot. Bonds2

About 4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid

4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid (PubChem CID 125457971) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid
PubChem CID125457971
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid
SMILESC[C@H]1CN[C@@H](c2ccc(C(=O)O)cc2)C(=O)N1
InChIInChI=1S/C12H14N2O3/c1-7-6-13-10(11(15)14-7)8-2-4-9(5-3-8)12(16)17/h2-5,7,10,13H,6H2,1H3,(H,14,15)(H,16,17)/t7-,10-/m0/s1
InChIKeyNBHJINSKEOWMNR-XVKPBYJWSA-N
XLogP0.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,6-dioxopiperidin-2-yl)benzoic acid;ethane
CID 142042917
4-(4-methylpiperidin-3-yl)benzoic acid
CID 165482617
4-(3-oxopiperidin-2-yl)benzoic acid
CID 105473642
1,4-dimethylcyclohexane;terephthalic acid
CID 66647934
4-(5-oxopyrrolidin-2-yl)benzoic acid
CID 126804612
4-(4-methylcyclohexyl)benzoic acid
CID 56632428
4-[(4S)-2-oxoimidazolidin-4-yl]benzoic acid
CID 131480890
4-(3,5-dioxopyrazolidin-4-yl)benzoic acid
CID 82392822
4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid
CID 105494158
4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride
CID 154574772
benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine
CID 173423952
4-(5-oxopiperazin-2-yl)benzoic acid
CID 139913294

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid (CID 125457971) is 4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid is C[C@H]1CN[C@@H](c2ccc(C(=O)O)cc2)C(=O)N1.
What is the InChIKey of 4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid?
The InChIKey is NBHJINSKEOWMNR-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-6-13-10(11(15)14-7)8-2-4-9(5-3-8)12(16)17/h2-5,7,10,13H,6H2,1H3,(H,14,15)(H,16,17)/t7-,10-/m0/s1.
What are the key properties of 4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid?
4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid has a molecular weight of 234.25 g/mol, XLogP of 0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid is sourced from PubChem (CID 125457971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).