(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid

C19H16N2O7 — CID 11069031

IUPAC(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@H]1[C@H](C(=O)O)C(=O)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O7/c1-28-19(25)14-15(18(23)24)17(22)20(12-5-3-2-4-6-12)16(14)11-7-9-13(10-8-11)21(26)27/h2-10,14-16H,1H3,(H,23,24)/t14-,15-,16+/m0/s1
InChIKeyXNDVFVLVXBUGJM-HRCADAONSA-N
MW384.34 g/mol
LogP2.17
Rot. Bonds5

About (3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid

(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid (PubChem CID 11069031) has the molecular formula C19H16N2O7 and a molecular weight of 384.34 g/mol. Its IUPAC name is (3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
PubChem CID11069031
Molecular FormulaC19H16N2O7
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@H]1[C@H](C(=O)O)C(=O)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O7/c1-28-19(25)14-15(18(23)24)17(22)20(12-5-3-2-4-6-12)16(14)11-7-9-13(10-8-11)21(26)27/h2-10,14-16H,1H3,(H,23,24)/t14-,15-,16+/m0/s1
InChIKeyXNDVFVLVXBUGJM-HRCADAONSA-N
XLogP2.17
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
methyl (3R)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
CID 135067794
trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003397
3-acetyl-1,4-diphenylazetidin-2-one
CID 12575792
1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one
CID 12509594
[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate
CID 10645988
1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one
CID 15159107
methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
CID 51578291
ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 6584478
methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54769870
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid (CID 11069031) is (3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid is COC(=O)[C@H]1[C@H](C(=O)O)C(=O)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is XNDVFVLVXBUGJM-HRCADAONSA-N. The full InChI is InChI=1S/C19H16N2O7/c1-28-19(25)14-15(18(23)24)17(22)20(12-5-3-2-4-6-12)16(14)11-7-9-13(10-8-11)21(26)27/h2-10,14-16H,1H3,(H,23,24)/t14-,15-,16+/m0/s1.
What are the key properties of (3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid?
(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 384.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 11069031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).