1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate

C18H22N2O8 — CID 6581811

IUPAC1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O8/c1-18(2,3)28-17(24)19-9-13(21)8-14(19)16(23)27-10-15(22)11-4-6-12(7-5-11)20(25)26/h4-7,13-14,21H,8-10H2,1-3H3/t13-,14-/m1/s1
InChIKeySDHVMLQOMPGBRQ-ZIAGYGMSSA-N
MW394.38 g/mol
LogP1.69
Rot. Bonds5

About 1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 6581811) has the molecular formula C18H22N2O8 and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID6581811
Molecular FormulaC18H22N2O8
Molecular Weight394.38 g/mol
Exact Mass394.14
IUPAC Name1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O8/c1-18(2,3)28-17(24)19-9-13(21)8-14(19)16(23)27-10-15(22)11-4-6-12(7-5-11)20(25)26/h4-7,13-14,21H,8-10H2,1-3H3/t13-,14-/m1/s1
InChIKeySDHVMLQOMPGBRQ-ZIAGYGMSSA-N
XLogP1.69
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.69
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

2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 1120682
1-O-tert-butyl 2-O-phenacyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 11279573
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 122491760
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 70672019
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
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,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 7405712
1-O-(2-methylpropyl) 2-O-[2-oxo-2-(4-phenylphenyl)ethyl] (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 7405715
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 70663968

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 6581811) is 1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is SDHVMLQOMPGBRQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H22N2O8/c1-18(2,3)28-17(24)19-9-13(21)8-14(19)16(23)27-10-15(22)11-4-6-12(7-5-11)20(25)26/h4-7,13-14,21H,8-10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 394.38 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6581811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).