methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate

C9H17NO4S — CID 61057551

IUPACmethyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate
SMILESCOC(=O)CCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-14-9(11)2-4-10-6-8-3-5-15(12,13)7-8/h8,10H,2-7H2,1H3
InChIKeyOHDJLEYEPOMELM-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.43
Rot. Bonds5

About methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate

methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate (PubChem CID 61057551) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate
PubChem CID61057551
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Namemethyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate
SMILESCOC(=O)CCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-14-9(11)2-4-10-6-8-3-5-15(12,13)7-8/h8,10H,2-7H2,1H3
InChIKeyOHDJLEYEPOMELM-UHFFFAOYSA-N
XLogP-0.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate?
The IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate (CID 61057551) is methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate is COC(=O)CCNCC1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate?
The InChIKey is OHDJLEYEPOMELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-14-9(11)2-4-10-6-8-3-5-15(12,13)7-8/h8,10H,2-7H2,1H3.
What are the key properties of methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate?
methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate has a molecular weight of 235.30 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate is sourced from PubChem (CID 61057551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).