methyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate

C9H16N2O5S — CID 7161676

IUPACmethyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(C)=O)CCN1S(C)(=O)=O
InChIInChI=1S/C9H16N2O5S/c1-7(12)10-4-5-11(17(3,14)15)8(6-10)9(13)16-2/h8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyWFYLYZAGDZRRLY-MRVPVSSYSA-N
MW264.30 g/mol
LogP-1.35
Rot. Bonds2

About methyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate

methyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate (PubChem CID 7161676) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is methyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate
PubChem CID7161676
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Namemethyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(C)=O)CCN1S(C)(=O)=O
InChIInChI=1S/C9H16N2O5S/c1-7(12)10-4-5-11(17(3,14)15)8(6-10)9(13)16-2/h8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyWFYLYZAGDZRRLY-MRVPVSSYSA-N
XLogP-1.35
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate (CID 7161676) is methyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate is COC(=O)[C@H]1CN(C(C)=O)CCN1S(C)(=O)=O.
What is the InChIKey of methyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate?
The InChIKey is WFYLYZAGDZRRLY-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-7(12)10-4-5-11(17(3,14)15)8(6-10)9(13)16-2/h8H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of methyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate?
methyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate has a molecular weight of 264.30 g/mol, XLogP of -1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-acetyl-1-methylsulfonylpiperazine-2-carboxylate is sourced from PubChem (CID 7161676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).