methyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate

C21H23N3O9 — CID 88664600

IUPACmethyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(O)CN1Cc1cc(OC)c(OCc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O9/c1-31-19-7-14(10-22-11-16(25)8-18(22)21(26)32-2)17(24(29)30)9-20(19)33-12-13-3-5-15(6-4-13)23(27)28/h3-7,9,16,18,25H,8,10-12H2,1-2H3/t16?,18-/m0/s1
InChIKeyAOMZFKAVKLNGEU-DAFXYXGESA-N
MW461.43 g/mol
LogP2.20
Rot. Bonds9

About methyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 88664600) has the molecular formula C21H23N3O9 and a molecular weight of 461.43 g/mol. Its IUPAC name is methyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID88664600
Molecular FormulaC21H23N3O9
Molecular Weight461.43 g/mol
Exact Mass461.14
IUPAC Namemethyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(O)CN1Cc1cc(OC)c(OCc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O9/c1-31-19-7-14(10-22-11-16(25)8-18(22)21(26)32-2)17(24(29)30)9-20(19)33-12-13-3-5-15(6-4-13)23(27)28/h3-7,9,16,18,25H,8,10-12H2,1-2H3/t16?,18-/m0/s1
InChIKeyAOMZFKAVKLNGEU-DAFXYXGESA-N
XLogP2.20
TPSA154.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 methyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate (CID 88664600) is methyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(O)CN1Cc1cc(OC)c(OCc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is AOMZFKAVKLNGEU-DAFXYXGESA-N. The full InChI is InChI=1S/C21H23N3O9/c1-31-19-7-14(10-22-11-16(25)8-18(22)21(26)32-2)17(24(29)30)9-20(19)33-12-13-3-5-15(6-4-13)23(27)28/h3-7,9,16,18,25H,8,10-12H2,1-2H3/t16?,18-/m0/s1.
What are the key properties of methyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
methyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 461.43 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-hydroxy-1-[[5-methoxy-2-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 88664600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).