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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Related Compounds

methyl (2S,4R)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 89404639
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 90421133
methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate
CID 129406683
(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 67013733
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol
CID 1315933
methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
CID 59440076
methyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate
CID 46992000
2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 119106640
1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909144
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411

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).