2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate

C20H18N2O8 — CID 1120682

IUPAC2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@H](O)CN1C(=O)Oc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N2O8/c23-15-10-17(21(11-15)20(26)30-16-4-2-1-3-5-16)19(25)29-12-18(24)13-6-8-14(9-7-13)22(27)28/h1-9,15,17,23H,10-12H2/t15-,17-/m0/s1
InChIKeyIANBDZPKJSKICM-RDJZCZTQSA-N
MW414.37 g/mol
LogP1.95
Rot. Bonds6

About 2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate

2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 1120682) has the molecular formula C20H18N2O8 and a molecular weight of 414.37 g/mol. Its IUPAC name is 2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID1120682
Molecular FormulaC20H18N2O8
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@H](O)CN1C(=O)Oc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N2O8/c23-15-10-17(21(11-15)20(26)30-16-4-2-1-3-5-16)19(25)29-12-18(24)13-6-8-14(9-7-13)22(27)28/h1-9,15,17,23H,10-12H2/t15-,17-/m0/s1
InChIKeyIANBDZPKJSKICM-RDJZCZTQSA-N
XLogP1.95
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 6581811
1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 7405712
1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 7405707
1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 7405715
(2S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid
CID 61143134
(2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid
CID 683631
phenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1241058
2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 1120686
phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 41114667
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
2-oxopropyl (2S,4R)-4-hydroxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxylate
CID 95981556
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 40875686

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 1120682) is 2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate is O=C(COC(=O)[C@@H]1C[C@H](O)CN1C(=O)Oc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is IANBDZPKJSKICM-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H18N2O8/c23-15-10-17(21(11-15)20(26)30-16-4-2-1-3-5-16)19(25)29-12-18(24)13-6-8-14(9-7-13)22(27)28/h1-9,15,17,23H,10-12H2/t15-,17-/m0/s1.
What are the key properties of 2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 414.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 1120682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).