ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate

C9H17NO4S — CID 3315501

IUPACethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-3-14-9(11)6-10(2)8-4-5-15(12,13)7-8/h8H,3-7H2,1-2H3
InChIKeyLCZLGEWVPZXNRU-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.33
Rot. Bonds4

About ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate

ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate (PubChem CID 3315501) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate
PubChem CID3315501
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Nameethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-3-14-9(11)6-10(2)8-4-5-15(12,13)7-8/h8H,3-7H2,1-2H3
InChIKeyLCZLGEWVPZXNRU-UHFFFAOYSA-N
XLogP-0.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate (CID 3315501) is ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate is CCOC(=O)CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate?
The InChIKey is LCZLGEWVPZXNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-14-9(11)6-10(2)8-4-5-15(12,13)7-8/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate?
ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate has a molecular weight of 235.30 g/mol, XLogP of -0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate is sourced from PubChem (CID 3315501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).