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

C20H20N2O9S — CID 24981083

IUPAC(4-methoxycarbonylphenyl)methyl (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O9S/c1-30-19(24)14-8-6-13(7-9-14)12-31-20(25)17-10-15(23)11-21(17)32(28,29)18-5-3-2-4-16(18)22(26)27/h2-9,15,17,23H,10-12H2,1H3/t15?,17-/m0/s1
InChIKeySYEIRRVVQRYEPT-LWKPJOBUSA-N
MW464.45 g/mol
LogP1.25
Rot. Bonds7

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

(4-methoxycarbonylphenyl)methyl (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 24981083) has the molecular formula C20H20N2O9S and a molecular weight of 464.45 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID24981083
Molecular FormulaC20H20N2O9S
Molecular Weight464.45 g/mol
Exact Mass464.09
IUPAC Name(4-methoxycarbonylphenyl)methyl (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O9S/c1-30-19(24)14-8-6-13(7-9-14)12-31-20(25)17-10-15(23)11-21(17)32(28,29)18-5-3-2-4-16(18)22(26)27/h2-9,15,17,23H,10-12H2,1H3/t15?,17-/m0/s1
InChIKeySYEIRRVVQRYEPT-LWKPJOBUSA-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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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (CID 24981083) is (4-methoxycarbonylphenyl)methyl (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)c1ccc(COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is SYEIRRVVQRYEPT-LWKPJOBUSA-N. The full InChI is InChI=1S/C20H20N2O9S/c1-30-19(24)14-8-6-13(7-9-14)12-31-20(25)17-10-15(23)11-21(17)32(28,29)18-5-3-2-4-16(18)22(26)27/h2-9,15,17,23H,10-12H2,1H3/t15?,17-/m0/s1.
What are the key properties of (4-methoxycarbonylphenyl)methyl (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
(4-methoxycarbonylphenyl)methyl (2S)-4-hydroxy-1-(2-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 (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 24981083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).