2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate

C20H30N2O7Si — CID 152761810

IUPAC2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(O[SiH](C)C)C[C@H](C(C)(C)C)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H30N2O7Si/c1-19(2,3)15-11-20(17(23)27-4,29-30(5)6)21(12-15)18(24)28-13-14-7-9-16(10-8-14)22(25)26/h7-10,15,30H,11-13H2,1-6H3/t15-,20-/m0/s1
InChIKeyZLLFVXMQWPDUFV-YWZLYKJASA-N
MW438.55 g/mol
LogP3.47
Rot. Bonds6

About 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate

2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 152761810) has the molecular formula C20H30N2O7Si and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate
PubChem CID152761810
Molecular FormulaC20H30N2O7Si
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Name2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(O[SiH](C)C)C[C@H](C(C)(C)C)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H30N2O7Si/c1-19(2,3)15-11-20(17(23)27-4,29-30(5)6)21(12-15)18(24)28-13-14-7-9-16(10-8-14)22(25)26/h7-10,15,30H,11-13H2,1-6H3/t15-,20-/m0/s1
InChIKeyZLLFVXMQWPDUFV-YWZLYKJASA-N
XLogP3.47
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

(4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate
CID 173335567
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 154478975
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
benzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate
CID 173388211
benzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate
CID 173388210
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 57026767
(4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate
CID 173404083
tris[(4-nitrophenyl)methyl] 7-(2-methoxy-2-oxoethyl)cubane-1,2,4-tricarboxylate
CID 89358853
(4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate
CID 175213833
2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 70276005

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate (CID 152761810) is 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(O[SiH](C)C)C[C@H](C(C)(C)C)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is ZLLFVXMQWPDUFV-YWZLYKJASA-N. The full InChI is InChI=1S/C20H30N2O7Si/c1-19(2,3)15-11-20(17(23)27-4,29-30(5)6)21(12-15)18(24)28-13-14-7-9-16(10-8-14)22(25)26/h7-10,15,30H,11-13H2,1-6H3/t15-,20-/m0/s1.
What are the key properties of 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate?
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 438.55 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 152761810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).