(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate

C14H16N2O7S — CID 2409538

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O7S/c1-24(21,22)12-5-4-10(8-11(12)16(19)20)14(18)23-9-13(17)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyOIFKLZPDQAKUDD-UHFFFAOYSA-N
MW356.36 g/mol
LogP0.78
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2409538) has the molecular formula C14H16N2O7S and a molecular weight of 356.36 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2409538
Molecular FormulaC14H16N2O7S
Molecular Weight356.36 g/mol
Exact Mass356.07
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O7S/c1-24(21,22)12-5-4-10(8-11(12)16(19)20)14(18)23-9-13(17)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyOIFKLZPDQAKUDD-UHFFFAOYSA-N
XLogP0.78
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 50.78
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

[(Adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate
CID 5184800
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2409541
(2-Oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate
CID 4573708
[2-(Cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2475979
[1-(2-Adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 44640136
[2-(2-Methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2126292
[2-(3-Acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2437398
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3350604
Methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}-3-nitrobenzoate
CID 3635322
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 3987014
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
CID 4579441
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 24818158

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate (CID 2409538) is (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is OIFKLZPDQAKUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O7S/c1-24(21,22)12-5-4-10(8-11(12)16(19)20)14(18)23-9-13(17)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 356.36 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2409538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).