methyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate

C10H19NO4S — CID 61057439

IUPACmethyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c1-15-10(12)3-2-5-11-7-9-4-6-16(13,14)8-9/h9,11H,2-8H2,1H3
InChIKeyPWBOLPSLKNOUPH-UHFFFAOYSA-N
MW249.33 g/mol
LogP-0.04
Rot. Bonds6

About methyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate

methyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate (PubChem CID 61057439) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate
PubChem CID61057439
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namemethyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c1-15-10(12)3-2-5-11-7-9-4-6-16(13,14)8-9/h9,11H,2-8H2,1H3
InChIKeyPWBOLPSLKNOUPH-UHFFFAOYSA-N
XLogP-0.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate?
The IUPAC name of methyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate (CID 61057439) is methyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate.
What is the SMILES notation for methyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate?
The canonical SMILES for methyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate is COC(=O)CCCNCC1CCS(=O)(=O)C1.
What is the InChIKey of methyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate?
The InChIKey is PWBOLPSLKNOUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-15-10(12)3-2-5-11-7-9-4-6-16(13,14)8-9/h9,11H,2-8H2,1H3.
What are the key properties of methyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate?
methyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate has a molecular weight of 249.33 g/mol, XLogP of -0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate is sourced from PubChem (CID 61057439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).