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

C19H24N2O9S — CID 3888411

IUPAC3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N2O9S/c1-12(2)9-20(15-4-5-31(27,28)11-15)17(22)10-30-19(24)14-6-13(18(23)29-3)7-16(8-14)21(25)26/h6-8,12,15H,4-5,9-11H2,1-3H3
InChIKeyFVUKQZGRPXGGRC-UHFFFAOYSA-N
MW456.47 g/mol
LogP1.21
Rot. Bonds8

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

3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 3888411) has the molecular formula C19H24N2O9S and a molecular weight of 456.47 g/mol. Its IUPAC name is 3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID3888411
Molecular FormulaC19H24N2O9S
Molecular Weight456.47 g/mol
Exact Mass456.12
IUPAC Name3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N2O9S/c1-12(2)9-20(15-4-5-31(27,28)11-15)17(22)10-30-19(24)14-6-13(18(23)29-3)7-16(8-14)21(25)26/h6-8,12,15H,4-5,9-11H2,1-3H3
InChIKeyFVUKQZGRPXGGRC-UHFFFAOYSA-N
XLogP1.21
TPSA150.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 51.21
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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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40834653
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 4306154
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2551006
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702651
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569300
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706091
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4527985
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 55462733
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (CID 3888411) is 3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is FVUKQZGRPXGGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O9S/c1-12(2)9-20(15-4-5-31(27,28)11-15)17(22)10-30-19(24)14-6-13(18(23)29-3)7-16(8-14)21(25)26/h6-8,12,15H,4-5,9-11H2,1-3H3.
What are the key properties of 3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 456.47 g/mol, XLogP of 1.21, 8 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)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 3888411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).