(4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate

C23H33N3O7Si — CID 173335567

IUPAC(4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate
SMILESCN1C(=O)CC([C@@]2(O[SiH](C)C)C[C@H](C(C)(C)C)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C23H33N3O7Si/c1-22(2,3)16-12-23(33-34(5)6,18-11-19(27)24(4)20(18)28)25(13-16)21(29)32-14-15-7-9-17(10-8-15)26(30)31/h7-10,16,18,34H,11-14H2,1-6H3/t16-,18?,23-/m0/s1
InChIKeyQTPYVKRPGQUAHL-RAEDPMGTSA-N
MW491.62 g/mol
LogP3.30
Rot. Bonds6

About (4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate (PubChem CID 173335567) has the molecular formula C23H33N3O7Si and a molecular weight of 491.62 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate
PubChem CID173335567
Molecular FormulaC23H33N3O7Si
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate
SMILESCN1C(=O)CC([C@@]2(O[SiH](C)C)C[C@H](C(C)(C)C)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C23H33N3O7Si/c1-22(2,3)16-12-23(33-34(5)6,18-11-19(27)24(4)20(18)28)25(13-16)21(29)32-14-15-7-9-17(10-8-15)26(30)31/h7-10,16,18,34H,11-14H2,1-6H3/t16-,18?,23-/m0/s1
InChIKeyQTPYVKRPGQUAHL-RAEDPMGTSA-N
XLogP3.30
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.30
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 152761810
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
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 154478975
(4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 15939559
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 9011182
(4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate
CID 175213833
tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 173279486
(4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
CID 15416776

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate (CID 173335567) is (4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate is CN1C(=O)CC([C@@]2(O[SiH](C)C)C[C@H](C(C)(C)C)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is QTPYVKRPGQUAHL-RAEDPMGTSA-N. The full InChI is InChI=1S/C23H33N3O7Si/c1-22(2,3)16-12-23(33-34(5)6,18-11-19(27)24(4)20(18)28)25(13-16)21(29)32-14-15-7-9-17(10-8-15)26(30)31/h7-10,16,18,34H,11-14H2,1-6H3/t16-,18?,23-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 491.62 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-4-tert-butyl-2-dimethylsilyloxy-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 173335567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).