[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C21H20N2O7 — CID 9004144

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccccc1N1C[C@H](C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)CC1=O
InChIInChI=1S/C21H20N2O7/c1-2-29-19-9-4-3-8-17(19)22-12-15(11-20(22)25)21(26)30-13-18(24)14-6-5-7-16(10-14)23(27)28/h3-10,15H,2,11-13H2,1H3/t15-/m1/s1
InChIKeyPNOKMMPRVPYLKH-OAHLLOKOSA-N
MW412.40 g/mol
LogP2.77
Rot. Bonds8

About [2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9004144) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9004144
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccccc1N1C[C@H](C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)CC1=O
InChIInChI=1S/C21H20N2O7/c1-2-29-19-9-4-3-8-17(19)22-12-15(11-20(22)25)21(26)30-13-18(24)14-6-5-7-16(10-14)23(27)28/h3-10,15H,2,11-13H2,1H3/t15-/m1/s1
InChIKeyPNOKMMPRVPYLKH-OAHLLOKOSA-N
XLogP2.77
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.77
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

[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004100
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004128
[2-(3-nitrophenyl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3839056
(4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057519
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7798810
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004004
[2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171387
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7992579
[2-(4-chlorophenyl)-2-oxoethyl] (3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004262
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004086
(3R)-1-(2-ethoxyphenyl)-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9212041
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9004144) is [2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)CC1=O.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PNOKMMPRVPYLKH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-2-29-19-9-4-3-8-17(19)22-12-15(11-20(22)25)21(26)30-13-18(24)14-6-5-7-16(10-14)23(27)28/h3-10,15H,2,11-13H2,1H3/t15-/m1/s1.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9004144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).