diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate

C18H22N2O7 — CID 91200233

IUPACdiethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C(C)=O)C(c2ccccc2[N+](=O)[O-])N1
InChIInChI=1S/C18H22N2O7/c1-4-26-16(22)18(17(23)27-5-2)10-13(11(3)21)15(19-18)12-8-6-7-9-14(12)20(24)25/h6-9,13,15,19H,4-5,10H2,1-3H3
InChIKeyAYTHBEPZAFHNOE-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.70
Rot. Bonds7

About diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate

diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate (PubChem CID 91200233) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate
PubChem CID91200233
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Namediethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C(C)=O)C(c2ccccc2[N+](=O)[O-])N1
InChIInChI=1S/C18H22N2O7/c1-4-26-16(22)18(17(23)27-5-2)10-13(11(3)21)15(19-18)12-8-6-7-9-14(12)20(24)25/h6-9,13,15,19H,4-5,10H2,1-3H3
InChIKeyAYTHBEPZAFHNOE-UHFFFAOYSA-N
XLogP1.70
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 97038319
ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000702
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 110190948
trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate
CID 102153179
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779
ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 21215696
ethyl (3aS,4R,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 1253582
4-O-tert-butyl 2-O-ethyl (2R,3S)-2-hydroxy-1,5-dimethyl-3-(2-nitrophenyl)-3H-pyrrole-2,4-dicarboxylate
CID 11004038

Frequently Asked Questions

What is the IUPAC name of diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate (CID 91200233) is diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C(C)=O)C(c2ccccc2[N+](=O)[O-])N1.
What is the InChIKey of diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate?
The InChIKey is AYTHBEPZAFHNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-4-26-16(22)18(17(23)27-5-2)10-13(11(3)21)15(19-18)12-8-6-7-9-14(12)20(24)25/h6-9,13,15,19H,4-5,10H2,1-3H3.
What are the key properties of diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate?
diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate has a molecular weight of 378.38 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 91200233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).