tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate

C25H41N3O8Si — CID 10768778

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](O)CNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H41N3O8Si/c1-24(2,3)35-23(31)27-15-19(36-37(7,8)25(4,5)6)13-20(27)21(29)14-26-22(30)34-16-17-9-11-18(12-10-17)28(32)33/h9-12,19-21,29H,13-16H2,1-8H3,(H,26,30)/t19-,20+,21+/m1/s1
InChIKeyGEUVLZZTKZYSMF-HKBOAZHASA-N
MW539.70 g/mol
LogP4.58
Rot. Bonds8

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 10768778) has the molecular formula C25H41N3O8Si and a molecular weight of 539.70 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
PubChem CID10768778
Molecular FormulaC25H41N3O8Si
Molecular Weight539.70 g/mol
Exact Mass539.27
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](O)CNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H41N3O8Si/c1-24(2,3)35-23(31)27-15-19(36-37(7,8)25(4,5)6)13-20(27)21(29)14-26-22(30)34-16-17-9-11-18(12-10-17)28(32)33/h9-12,19-21,29H,13-16H2,1-8H3,(H,26,30)/t19-,20+,21+/m1/s1
InChIKeyGEUVLZZTKZYSMF-HKBOAZHASA-N
XLogP4.58
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate
CID 57102713
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10674439
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 57323164
(4-nitrophenyl)methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 88524516
tert-butyl (2S,4R)-2-[(1S)-3-amino-1-hydroxypropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 10690844
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate
CID 67885392
(4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate
CID 18638798
(4-nitrophenyl)methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2,2-dimethylhydrazinyl)ethyl]pyrrolidine-1-carboxylate
CID 18641471
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-cyano-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 70276625
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 10862338
(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 10675232
(4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 22874036

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate (CID 10768778) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](O)CNC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is GEUVLZZTKZYSMF-HKBOAZHASA-N. The full InChI is InChI=1S/C25H41N3O8Si/c1-24(2,3)35-23(31)27-15-19(36-37(7,8)25(4,5)6)13-20(27)21(29)14-26-22(30)34-16-17-9-11-18(12-10-17)28(32)33/h9-12,19-21,29H,13-16H2,1-8H3,(H,26,30)/t19-,20+,21+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 539.70 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10768778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).