tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate

C17H32N2O5Si — CID 19918234

IUPACtert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1/C=C/[N+](=O)[O-]
InChIInChI=1S/C17H32N2O5Si/c1-16(2,3)23-15(20)18-12-14(11-13(18)9-10-19(21)22)24-25(7,8)17(4,5)6/h9-10,13-14H,11-12H2,1-8H3/b10-9+
InChIKeySVQNTOYUWAKAMT-MDZDMXLPSA-N
MW372.54 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate

tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate (PubChem CID 19918234) has the molecular formula C17H32N2O5Si and a molecular weight of 372.54 g/mol. Its IUPAC name is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate
PubChem CID19918234
Molecular FormulaC17H32N2O5Si
Molecular Weight372.54 g/mol
Exact Mass372.21
IUPAC Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1/C=C/[N+](=O)[O-]
InChIInChI=1S/C17H32N2O5Si/c1-16(2,3)23-15(20)18-12-14(11-13(18)9-10-19(21)22)24-25(7,8)17(4,5)6/h9-10,13-14H,11-12H2,1-8H3/b10-9+
InChIKeySVQNTOYUWAKAMT-MDZDMXLPSA-N
XLogP4.18
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)pyrrolidine-1-carboxylate
CID 67891429
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate
CID 10573304
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpiperidine-1-carboxylate
CID 174195504
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpiperidine-1-carboxylate
CID 170939046
tert-butyl (2S,4R)-2-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 45026939
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-hydroxyprop-1-enyl]piperidine-1-carboxylate
CID 11111484
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-en-2-ylpyrrolidine-1-carboxylate
CID 85290251
azane;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 160879696
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methyl-2-oxopiperidin-4-yl)pyrrolidine-1-carboxylate
CID 10645376
4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 18657897
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethylazetidin-3-yl)pyrrolidine-1-carboxylate
CID 18657890

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate (CID 19918234) is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1/C=C/[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate?
The InChIKey is SVQNTOYUWAKAMT-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H32N2O5Si/c1-16(2,3)23-15(20)18-12-14(11-13(18)9-10-19(21)22)24-25(7,8)17(4,5)6/h9-10,13-14H,11-12H2,1-8H3/b10-9+.
What are the key properties of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate?
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate has a molecular weight of 372.54 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-nitroethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 19918234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).