[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C21H19N3O7 — CID 40878155

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIInChI=1S/C21H19N3O7/c1-13-2-4-15(5-3-13)20(27)22-23-11-16(10-19(23)26)21(28)31-12-18(25)14-6-8-17(9-7-14)24(29)30/h2-9,16H,10-12H2,1H3,(H,22,27)/t16-/m1/s1
InChIKeyPPADDWKSEWGDPZ-MRXNPFEDSA-N
MW425.40 g/mol
LogP1.82
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 40878155) has the molecular formula C21H19N3O7 and a molecular weight of 425.40 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
PubChem CID40878155
Molecular FormulaC21H19N3O7
Molecular Weight425.40 g/mol
Exact Mass425.12
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIInChI=1S/C21H19N3O7/c1-13-2-4-15(5-3-13)20(27)22-23-11-16(10-19(23)26)21(28)31-12-18(25)14-6-8-17(9-7-14)24(29)30/h2-9,16H,10-12H2,1H3,(H,22,27)/t16-/m1/s1
InChIKeyPPADDWKSEWGDPZ-MRXNPFEDSA-N
XLogP1.82
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
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-(4-methylphenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 7281773
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 98106970
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 7281777
[2-(4-methylphenyl)-2-oxoethyl] (3R)-1-[(3-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 7281797
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 40878032
[2-(4-chlorophenyl)-2-oxoethyl] (3R)-1-[(4-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 40878074
phenacyl 1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 4272230
[2-(4-nitrophenyl)-2-oxoethyl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004059
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 7281656
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40877909
[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9169022
[2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 3843907

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 40878155) is [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PPADDWKSEWGDPZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19N3O7/c1-13-2-4-15(5-3-13)20(27)22-23-11-16(10-19(23)26)21(28)31-12-18(25)14-6-8-17(9-7-14)24(29)30/h2-9,16H,10-12H2,1H3,(H,22,27)/t16-/m1/s1.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 425.40 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 40878155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).