[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate

C15H18N2O7S — CID 3453201

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O7S/c1-10-3-4-11(7-13(10)17(20)21)15(19)24-8-14(18)16(2)12-5-6-25(22,23)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyGUACKBGTXUSZRN-UHFFFAOYSA-N
MW370.38 g/mol
LogP0.71
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate (PubChem CID 3453201) 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] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
PubChem CID3453201
Molecular FormulaC15H18N2O7S
Molecular Weight370.38 g/mol
Exact Mass370.08
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O7S/c1-10-3-4-11(7-13(10)17(20)21)15(19)24-8-14(18)16(2)12-5-6-25(22,23)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyGUACKBGTXUSZRN-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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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate (CID 3453201) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is GUACKBGTXUSZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O7S/c1-10-3-4-11(7-13(10)17(20)21)15(19)24-8-14(18)16(2)12-5-6-25(22,23)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-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] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 3453201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).