[(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C21H20N2O6 — CID 9004270

IUPAC[(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](OC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O6/c1-2-18(20(25)14-7-4-3-5-8-14)29-21(26)15-11-19(24)22(13-15)16-9-6-10-17(12-16)23(27)28/h3-10,12,15,18H,2,11,13H2,1H3/t15-,18-/m0/s1
InChIKeyVDHXLVWYYBLPBJ-YJBOKZPZSA-N
MW396.40 g/mol
LogP3.15
Rot. Bonds7

About [(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

[(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9004270) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9004270
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name[(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](OC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O6/c1-2-18(20(25)14-7-4-3-5-8-14)29-21(26)15-11-19(24)22(13-15)16-9-6-10-17(12-16)23(27)28/h3-10,12,15,18H,2,11,13H2,1H3/t15-,18-/m0/s1
InChIKeyVDHXLVWYYBLPBJ-YJBOKZPZSA-N
XLogP3.15
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1094826
[(2S)-1-oxo-1-phenylbutan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498045
methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride
CID 162016145
(3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6926305
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171775
[2-(4-chlorophenyl)-2-oxoethyl] (3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004262
N,1-bis(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3118870
[2-(3-nitrophenyl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3839056
[2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110942
(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004273
[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004144
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171760

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9004270) is [(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is CC[C@H](OC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)C(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is VDHXLVWYYBLPBJ-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-2-18(20(25)14-7-4-3-5-8-14)29-21(26)15-11-19(24)22(13-15)16-9-6-10-17(12-16)23(27)28/h3-10,12,15,18H,2,11,13H2,1H3/t15-,18-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9004270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).