[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

C18H23N3O7S — CID 3880643

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23N3O7S/c1-19(14-6-9-29(26,27)12-14)17(22)11-28-18(23)15-10-13(21(24)25)4-5-16(15)20-7-2-3-8-20/h4-5,10,14H,2-3,6-9,11-12H2,1H3
InChIKeyQUSZZSXOSWCKDE-UHFFFAOYSA-N
MW425.46 g/mol
LogP1.00
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 3880643) has the molecular formula C18H23N3O7S and a molecular weight of 425.46 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID3880643
Molecular FormulaC18H23N3O7S
Molecular Weight425.46 g/mol
Exact Mass425.13
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23N3O7S/c1-19(14-6-9-29(26,27)12-14)17(22)11-28-18(23)15-10-13(21(24)25)4-5-16(15)20-7-2-3-8-20/h4-5,10,14H,2-3,6-9,11-12H2,1H3
InChIKeyQUSZZSXOSWCKDE-UHFFFAOYSA-N
XLogP1.00
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 3880643) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is QUSZZSXOSWCKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O7S/c1-19(14-6-9-29(26,27)12-14)17(22)11-28-18(23)15-10-13(21(24)25)4-5-16(15)20-7-2-3-8-20/h4-5,10,14H,2-3,6-9,11-12H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 425.46 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 3880643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).