(2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one

C12H23N3O2 — CID 96554988

IUPAC(2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one
SMILESCC(=O)N1CCN(C(=O)[C@@H](N)C(C)C)[C@H](C)C1
InChIInChI=1S/C12H23N3O2/c1-8(2)11(13)12(17)15-6-5-14(10(4)16)7-9(15)3/h8-9,11H,5-7,13H2,1-4H3/t9-,11+/m1/s1
InChIKeyHDMPKMQGLHPQTM-KOLCDFICSA-N
MW241.33 g/mol
LogP0.05
Rot. Bonds2

About (2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one

(2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one (PubChem CID 96554988) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is (2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one
PubChem CID96554988
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name(2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one
SMILESCC(=O)N1CCN(C(=O)[C@@H](N)C(C)C)[C@H](C)C1
InChIInChI=1S/C12H23N3O2/c1-8(2)11(13)12(17)15-6-5-14(10(4)16)7-9(15)3/h8-9,11H,5-7,13H2,1-4H3/t9-,11+/m1/s1
InChIKeyHDMPKMQGLHPQTM-KOLCDFICSA-N
XLogP0.05
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one with MolForge

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Related Compounds

benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate
CID 96554985
(2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one
CID 154752127
(2R)-2-amino-3-methyl-1-[(3R)-3-methylmorpholin-4-yl]butan-1-one
CID 93111667
4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylic acid
CID 141387551
2-amino-1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 79180939
(2R)-2-amino-3-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 79013338
2-amino-1-(2,4-dimethylpiperazin-1-yl)propan-1-one
CID 103814595
(2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
CID 103833366
(2R)-4-acetyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 124954921
1-[(2S)-2-amino-3-methylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102780367
(5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate
CID 166664825
(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one
CID 65320801

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one?
The IUPAC name of (2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one (CID 96554988) is (2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one.
What is the SMILES notation for (2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one?
The canonical SMILES for (2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one is CC(=O)N1CCN(C(=O)[C@@H](N)C(C)C)[C@H](C)C1.
What is the InChIKey of (2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one?
The InChIKey is HDMPKMQGLHPQTM-KOLCDFICSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-8(2)11(13)12(17)15-6-5-14(10(4)16)7-9(15)3/h8-9,11H,5-7,13H2,1-4H3/t9-,11+/m1/s1.
What are the key properties of (2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one?
(2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one has a molecular weight of 241.33 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one is sourced from PubChem (CID 96554988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).