1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone

C9H15ClN2O2 — CID 96554966

IUPAC1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone
SMILESCC(=O)N1CCN(C(=O)CCl)C[C@H]1C
InChIInChI=1S/C9H15ClN2O2/c1-7-6-11(9(14)5-10)3-4-12(7)8(2)13/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyHQSHPQCXZMHQMA-SSDOTTSWSA-N
MW218.68 g/mol
LogP0.30
Rot. Bonds1

About 1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone

1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone (PubChem CID 96554966) has the molecular formula C9H15ClN2O2 and a molecular weight of 218.68 g/mol. Its IUPAC name is 1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone
PubChem CID96554966
Molecular FormulaC9H15ClN2O2
Molecular Weight218.68 g/mol
Exact Mass218.08
IUPAC Name1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone
SMILESCC(=O)N1CCN(C(=O)CCl)C[C@H]1C
InChIInChI=1S/C9H15ClN2O2/c1-7-6-11(9(14)5-10)3-4-12(7)8(2)13/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyHQSHPQCXZMHQMA-SSDOTTSWSA-N
XLogP0.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(2-methylaziridin-1-yl)ethanone
CID 21490095
benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate
CID 96554961
1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
CID 67742151
2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114678152
1-[(2R)-4-(2-aminoethyl)-2-methylpiperazin-1-yl]ethanone
CID 96554956
N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylacetamide
CID 66567496
2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone
CID 130698596
2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 66564435
2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid
CID 135149025
tert-butyl 4-(2-aminoacetyl)-2-methylpiperazine-1-carboxylate
CID 66568135
2-chloro-1-[(4S)-4-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
CID 154879705
N-[1-(2-chloroacetyl)pyrrolidin-3-yl]propanamide
CID 154848050

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone?
The IUPAC name of 1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone (CID 96554966) is 1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone is CC(=O)N1CCN(C(=O)CCl)C[C@H]1C.
What is the InChIKey of 1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone?
The InChIKey is HQSHPQCXZMHQMA-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15ClN2O2/c1-7-6-11(9(14)5-10)3-4-12(7)8(2)13/h7H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of 1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone?
1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone has a molecular weight of 218.68 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone is sourced from PubChem (CID 96554966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).