3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate

C10H20N2O4S — CID 163510902

IUPAC3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate
SMILESC[C@@H]1C(=O)N(C)CCN1CCCOS(C)(=O)=O
InChIInChI=1S/C10H20N2O4S/c1-9-10(13)11(2)6-7-12(9)5-4-8-16-17(3,14)15/h9H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyVMHYVOXZOBTHQM-SECBINFHSA-N
MW264.35 g/mol
LogP-0.48
Rot. Bonds5

About 3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate

3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate (PubChem CID 163510902) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate
PubChem CID163510902
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate
SMILESC[C@@H]1C(=O)N(C)CCN1CCCOS(C)(=O)=O
InChIInChI=1S/C10H20N2O4S/c1-9-10(13)11(2)6-7-12(9)5-4-8-16-17(3,14)15/h9H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyVMHYVOXZOBTHQM-SECBINFHSA-N
XLogP-0.48
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate?
The IUPAC name of 3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate (CID 163510902) is 3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate?
The canonical SMILES for 3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate is C[C@@H]1C(=O)N(C)CCN1CCCOS(C)(=O)=O.
What is the InChIKey of 3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate?
The InChIKey is VMHYVOXZOBTHQM-SECBINFHSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-9-10(13)11(2)6-7-12(9)5-4-8-16-17(3,14)15/h9H,4-8H2,1-3H3/t9-/m1/s1.
What are the key properties of 3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate?
3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate has a molecular weight of 264.35 g/mol, XLogP of -0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate is sourced from PubChem (CID 163510902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).