(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid

C13H16N2O3 — CID 68755834

IUPAC(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1C(=O)c1ccccc1
InChIInChI=1S/C13H16N2O3/c1-10-9-14(13(17)18)7-8-15(10)12(16)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyCLYYNXQGWHJRDN-JTQLQIEISA-N
MW248.28 g/mol
LogP1.51
Rot. Bonds1

About (3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid

(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid (PubChem CID 68755834) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
PubChem CID68755834
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1C(=O)c1ccccc1
InChIInChI=1S/C13H16N2O3/c1-10-9-14(13(17)18)7-8-15(10)12(16)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyCLYYNXQGWHJRDN-JTQLQIEISA-N
XLogP1.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone
CID 98089596
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone
CID 23545878
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 42706723
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42706699
(4-aminophenyl)-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 89180119
[4-(3,5-dimethylbenzoyl)-3-methylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 112811843
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
CID 24993834
4-benzoyl-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 127044821
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide
CID 42706708

Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid (CID 68755834) is (3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1C(=O)c1ccccc1.
What is the InChIKey of (3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid?
The InChIKey is CLYYNXQGWHJRDN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10-9-14(13(17)18)7-8-15(10)12(16)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid?
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68755834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).