3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

C16H18N2O9S — CID 3967167

IUPAC3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O9S/c1-17(12-3-4-28(24,25)9-12)14(19)8-27-16(21)11-5-10(15(20)26-2)6-13(7-11)18(22)23/h5-7,12H,3-4,8-9H2,1-2H3
InChIKeyZEYGNNFEZGOFOB-UHFFFAOYSA-N
MW414.39 g/mol
LogP0.18
Rot. Bonds6

About 3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 3967167) has the molecular formula C16H18N2O9S and a molecular weight of 414.39 g/mol. Its IUPAC name is 3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID3967167
Molecular FormulaC16H18N2O9S
Molecular Weight414.39 g/mol
Exact Mass414.07
IUPAC Name3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O9S/c1-17(12-3-4-28(24,25)9-12)14(19)8-27-16(21)11-5-10(15(20)26-2)6-13(7-11)18(22)23/h5-7,12H,3-4,8-9H2,1-2H3
InChIKeyZEYGNNFEZGOFOB-UHFFFAOYSA-N
XLogP0.18
TPSA150.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (CID 3967167) is 3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is ZEYGNNFEZGOFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O9S/c1-17(12-3-4-28(24,25)9-12)14(19)8-27-16(21)11-5-10(15(20)26-2)6-13(7-11)18(22)23/h5-7,12H,3-4,8-9H2,1-2H3.
What are the key properties of 3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 414.39 g/mol, XLogP of 0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 3967167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).