benzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate

C27H43NO5Si — CID 173388210

IUPACbenzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate
SMILESC[SiH](C)O[C@]1(CC/C=C\C(=O)OC(C)(C)C)C[C@H](C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H43NO5Si/c1-25(2,3)22-18-27(33-34(7)8,17-13-12-16-23(29)32-26(4,5)6)28(19-22)24(30)31-20-21-14-10-9-11-15-21/h9-12,14-16,22,34H,13,17-20H2,1-8H3/b16-12-/t22-,27+/m0/s1
InChIKeyIBQHEZMLHVTYLU-IOQXSLPCSA-N
MW489.73 g/mol
LogP6.07
Rot. Bonds8

About benzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate

benzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate (PubChem CID 173388210) has the molecular formula C27H43NO5Si and a molecular weight of 489.73 g/mol. Its IUPAC name is benzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate
PubChem CID173388210
Molecular FormulaC27H43NO5Si
Molecular Weight489.73 g/mol
Exact Mass489.29
IUPAC Namebenzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate
SMILESC[SiH](C)O[C@]1(CC/C=C\C(=O)OC(C)(C)C)C[C@H](C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H43NO5Si/c1-25(2,3)22-18-27(33-34(7)8,17-13-12-16-23(29)32-26(4,5)6)28(19-22)24(30)31-20-21-14-10-9-11-15-21/h9-12,14-16,22,34H,13,17-20H2,1-8H3/b16-12-/t22-,27+/m0/s1
InChIKeyIBQHEZMLHVTYLU-IOQXSLPCSA-N
XLogP6.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate
CID 173388211
tert-butyl (2S,4R)-2-(aminomethyl)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate
CID 173254372
tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 173279486
CID 173291484
CID 173291484
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 152761810
benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 146673646
dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate
CID 162488319
tert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 173329573
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate
CID 178133707
benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 11345626
(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 15485548

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is benzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate is C[SiH](C)O[C@]1(CC/C=C\C(=O)OC(C)(C)C)C[C@H](C(C)(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate?
The InChIKey is IBQHEZMLHVTYLU-IOQXSLPCSA-N. The full InChI is InChI=1S/C27H43NO5Si/c1-25(2,3)22-18-27(33-34(7)8,17-13-12-16-23(29)32-26(4,5)6)28(19-22)24(30)31-20-21-14-10-9-11-15-21/h9-12,14-16,22,34H,13,17-20H2,1-8H3/b16-12-/t22-,27+/m0/s1.
What are the key properties of benzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate?
benzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate has a molecular weight of 489.73 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[(Z)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 173388210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).