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

C10H19NO4S — CID 61057546

IUPACmethyl 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoate
SMILESCOC(=O)CC(C)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c1-8(5-10(12)15-2)11-6-9-3-4-16(13,14)7-9/h8-9,11H,3-7H2,1-2H3
InChIKeyQDXQXWUXPFYGSP-UHFFFAOYSA-N
MW249.33 g/mol
LogP-0.04
Rot. Bonds5

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

methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoate (PubChem CID 61057546) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoate
PubChem CID61057546
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namemethyl 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoate
SMILESCOC(=O)CC(C)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c1-8(5-10(12)15-2)11-6-9-3-4-16(13,14)7-9/h8-9,11H,3-7H2,1-2H3
InChIKeyQDXQXWUXPFYGSP-UHFFFAOYSA-N
XLogP-0.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoate?
The IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoate (CID 61057546) is methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoate.
What is the SMILES notation for methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoate?
The canonical SMILES for methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoate is COC(=O)CC(C)NCC1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoate?
The InChIKey is QDXQXWUXPFYGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-8(5-10(12)15-2)11-6-9-3-4-16(13,14)7-9/h8-9,11H,3-7H2,1-2H3.
What are the key properties of methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoate?
methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoate has a molecular weight of 249.33 g/mol, XLogP of -0.04, 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]butanoate is sourced from PubChem (CID 61057546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).