[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

C15H18N2O7S — CID 5237153

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O7S/c1-10-4-3-5-12(14(10)17(20)21)15(19)24-8-13(18)16(2)11-6-7-25(22,23)9-11/h3-5,11H,6-9H2,1-2H3
InChIKeyUNJUPGPXBUAIRJ-UHFFFAOYSA-N
MW370.38 g/mol
LogP0.71
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 5237153) has the molecular formula C15H18N2O7S and a molecular weight of 370.38 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID5237153
Molecular FormulaC15H18N2O7S
Molecular Weight370.38 g/mol
Exact Mass370.08
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O7S/c1-10-4-3-5-12(14(10)17(20)21)15(19)24-8-13(18)16(2)11-6-7-25(22,23)9-11/h3-5,11H,6-9H2,1-2H3
InChIKeyUNJUPGPXBUAIRJ-UHFFFAOYSA-N
XLogP0.71
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2531819
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate
CID 7290874
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate
CID 2998312
3-O-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 4326922
[2-[Benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 9405832
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 24686437
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 24818158
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 3905963
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542109
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 3454307
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 3880643
3-O-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 3967167

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 5237153) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1[N+](=O)[O-].
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is UNJUPGPXBUAIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O7S/c1-10-4-3-5-12(14(10)17(20)21)15(19)24-8-13(18)16(2)11-6-7-25(22,23)9-11/h3-5,11H,6-9H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 370.38 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 5237153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).