(4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

C20H20N2O9S — CID 4669696

IUPAC(4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C2CC(O)CN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H20N2O9S/c1-30-19(24)14-4-2-13(3-5-14)12-31-20(25)18-10-16(23)11-21(18)32(28,29)17-8-6-15(7-9-17)22(26)27/h2-9,16,18,23H,10-12H2,1H3
InChIKeyAIINQSUBKXYWKF-UHFFFAOYSA-N
MW464.45 g/mol
LogP1.25
Rot. Bonds7

About (4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

(4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 4669696) has the molecular formula C20H20N2O9S and a molecular weight of 464.45 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID4669696
Molecular FormulaC20H20N2O9S
Molecular Weight464.45 g/mol
Exact Mass464.09
IUPAC Name(4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C2CC(O)CN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H20N2O9S/c1-30-19(24)14-4-2-13(3-5-14)12-31-20(25)18-10-16(23)11-21(18)32(28,29)17-8-6-15(7-9-17)22(26)27/h2-9,16,18,23H,10-12H2,1H3
InChIKeyAIINQSUBKXYWKF-UHFFFAOYSA-N
XLogP1.25
TPSA153.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

phenacyl (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 16196862
(4-methoxycarbonylphenyl)methyl (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 24981083
methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate
CID 162399125
ethyl 4-[({N-[(4-nitrophenyl)sulfonyl]glycyl}oxy)methyl]benzoate
CID 2197617
Ethyl 4-({N-[(4-methylphenyl)methyl]4-nitrobenzenesulfonamido}methyl)benzoate
CID 4179078
Ethyl 4-[(N-benzyl4-nitrobenzenesulfonamido)methyl]benzoate
CID 5012808
Ethyl 4-({N-[2-(morpholin-4-YL)ethyl]4-nitrobenzenesulfonamido}methyl)benzoate
CID 23960279
N-Carbobenzyloxy-O-[(p-nitrophenyl)sulfonyl]-4-hydroxy-l-proline methyl ester
CID 91699968
4-Benzoyloxy-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 141318995
[(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate
CID 149343984
1-O-benzyl 2-O-methyl (2S,4R)-4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 153548355
1-O-benzyl 2-O-methyl 4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 564069

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (CID 4669696) is (4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)c1ccc(COC(=O)C2CC(O)CN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is AIINQSUBKXYWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O9S/c1-30-19(24)14-4-2-13(3-5-14)12-31-20(25)18-10-16(23)11-21(18)32(28,29)17-8-6-15(7-9-17)22(26)27/h2-9,16,18,23H,10-12H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
(4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 464.45 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 4669696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).