[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate

C9H19N3O4S — CID 58776126

IUPAC[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate
SMILESCNC(=O)CN1CCN(COS(C)(=O)=O)CC1
InChIInChI=1S/C9H19N3O4S/c1-10-9(13)7-11-3-5-12(6-4-11)8-16-17(2,14)15/h3-8H2,1-2H3,(H,10,13)
InChIKeyWKWXCZOQBUVGOQ-UHFFFAOYSA-N
MW265.33 g/mol
LogP-1.72
Rot. Bonds5

About [4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate

[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate (PubChem CID 58776126) has the molecular formula C9H19N3O4S and a molecular weight of 265.33 g/mol. Its IUPAC name is [4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate
PubChem CID58776126
Molecular FormulaC9H19N3O4S
Molecular Weight265.33 g/mol
Exact Mass265.11
IUPAC Name[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate
SMILESCNC(=O)CN1CCN(COS(C)(=O)=O)CC1
InChIInChI=1S/C9H19N3O4S/c1-10-9(13)7-11-3-5-12(6-4-11)8-16-17(2,14)15/h3-8H2,1-2H3,(H,10,13)
InChIKeyWKWXCZOQBUVGOQ-UHFFFAOYSA-N
XLogP-1.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 143494239
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418
2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium)
CID 158980500
2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine
CID 159172454
N-methyl-2-[7-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 10615193
N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 89043934
ethane;N-methyl-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 170709333
N-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 23238282
ethane;N-methyl-2-morpholin-4-ylacetamide
CID 143296562
N-methyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 60641709
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide
CID 63309954
N-methyl-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetamide
CID 62729157

Frequently Asked Questions

What is the IUPAC name of [4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate?
The IUPAC name of [4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate (CID 58776126) is [4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate.
What is the SMILES notation for [4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate?
The canonical SMILES for [4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate is CNC(=O)CN1CCN(COS(C)(=O)=O)CC1.
What is the InChIKey of [4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate?
The InChIKey is WKWXCZOQBUVGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O4S/c1-10-9(13)7-11-3-5-12(6-4-11)8-16-17(2,14)15/h3-8H2,1-2H3,(H,10,13).
What are the key properties of [4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate?
[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate has a molecular weight of 265.33 g/mol, XLogP of -1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate is sourced from PubChem (CID 58776126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).