1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate

C21H20N2O9S — CID 55314712

IUPAC1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O9S/c1-31-20(25)15-10-16(12-17(11-15)23(27)28)21(26)32-13-19(24)14-4-6-18(7-5-14)33(29,30)22-8-2-3-9-22/h4-7,10-12H,2-3,8-9,13H2,1H3
InChIKeyQNJSYHSEGAIGOZ-UHFFFAOYSA-N
MW476.46 g/mol
LogP2.21
Rot. Bonds8

About 1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate

1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 55314712) has the molecular formula C21H20N2O9S and a molecular weight of 476.46 g/mol. Its IUPAC name is 1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
PubChem CID55314712
Molecular FormulaC21H20N2O9S
Molecular Weight476.46 g/mol
Exact Mass476.09
IUPAC Name1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O9S/c1-31-20(25)15-10-16(12-17(11-15)23(27)28)21(26)32-13-19(24)14-4-6-18(7-5-14)33(29,30)22-8-2-3-9-22/h4-7,10-12H,2-3,8-9,13H2,1H3
InChIKeyQNJSYHSEGAIGOZ-UHFFFAOYSA-N
XLogP2.21
TPSA150.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.21
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-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate
CID 55313929
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
1-O-methyl 3-O-(2-oxo-2-piperidin-1-ylethyl) 5-nitrobenzene-1,3-dicarboxylate
CID 2356135
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
CID 9386955
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020847
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 30990173
ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 25444278
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553626

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate (CID 55314712) is 1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is QNJSYHSEGAIGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O9S/c1-31-20(25)15-10-16(12-17(11-15)23(27)28)21(26)32-13-19(24)14-4-6-18(7-5-14)33(29,30)22-8-2-3-9-22/h4-7,10-12H,2-3,8-9,13H2,1H3.
What are the key properties of 1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 476.46 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 55314712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).