[5-(methylamino)-5-oxopent-3-enyl] methanesulfonate

C7H13NO4S — CID 134519355

IUPAC[5-(methylamino)-5-oxopent-3-enyl] methanesulfonate
SMILESCNC(=O)C=CCCOS(C)(=O)=O
InChIInChI=1S/C7H13NO4S/c1-8-7(9)5-3-4-6-12-13(2,10)11/h3,5H,4,6H2,1-2H3,(H,8,9)
InChIKeyVVNTWXNOKPFPIU-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.35
Rot. Bonds5

About [5-(methylamino)-5-oxopent-3-enyl] methanesulfonate

[5-(methylamino)-5-oxopent-3-enyl] methanesulfonate (PubChem CID 134519355) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is [5-(methylamino)-5-oxopent-3-enyl] methanesulfonate.

Molecular Properties

Compound Name[5-(methylamino)-5-oxopent-3-enyl] methanesulfonate
PubChem CID134519355
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name[5-(methylamino)-5-oxopent-3-enyl] methanesulfonate
SMILESCNC(=O)C=CCCOS(C)(=O)=O
InChIInChI=1S/C7H13NO4S/c1-8-7(9)5-3-4-6-12-13(2,10)11/h3,5H,4,6H2,1-2H3,(H,8,9)
InChIKeyVVNTWXNOKPFPIU-UHFFFAOYSA-N
XLogP-0.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(methylamino)-5-oxopent-3-enyl] methanesulfonate?
The IUPAC name of [5-(methylamino)-5-oxopent-3-enyl] methanesulfonate (CID 134519355) is [5-(methylamino)-5-oxopent-3-enyl] methanesulfonate.
What is the SMILES notation for [5-(methylamino)-5-oxopent-3-enyl] methanesulfonate?
The canonical SMILES for [5-(methylamino)-5-oxopent-3-enyl] methanesulfonate is CNC(=O)C=CCCOS(C)(=O)=O.
What is the InChIKey of [5-(methylamino)-5-oxopent-3-enyl] methanesulfonate?
The InChIKey is VVNTWXNOKPFPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-8-7(9)5-3-4-6-12-13(2,10)11/h3,5H,4,6H2,1-2H3,(H,8,9).
What are the key properties of [5-(methylamino)-5-oxopent-3-enyl] methanesulfonate?
[5-(methylamino)-5-oxopent-3-enyl] methanesulfonate has a molecular weight of 207.25 g/mol, XLogP of -0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methylamino)-5-oxopent-3-enyl] methanesulfonate is sourced from PubChem (CID 134519355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).