1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate

C28H37NO5Si — CID 11283337

IUPAC1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate
SMILESCCOC(=O)C1=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO5Si/c1-8-32-25(30)24-19-21(20-29(24)26(31)33-27(2,3)4)34-35(28(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-19,21H,8,20H2,1-7H3/t21-/m0/s1
InChIKeyATXVJRUOAAKZDO-NRFANRHFSA-N
MW495.69 g/mol
LogP4.63
Rot. Bonds6

About 1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate

1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate (PubChem CID 11283337) has the molecular formula C28H37NO5Si and a molecular weight of 495.69 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate
PubChem CID11283337
Molecular FormulaC28H37NO5Si
Molecular Weight495.69 g/mol
Exact Mass495.24
IUPAC Name1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate
SMILESCCOC(=O)C1=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO5Si/c1-8-32-25(30)24-19-21(20-29(24)26(31)33-27(2,3)4)34-35(28(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-19,21H,8,20H2,1-7H3/t21-/m0/s1
InChIKeyATXVJRUOAAKZDO-NRFANRHFSA-N
XLogP4.63
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate
CID 11351825
dimethyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-3,4-dihydro-2H-pyridine-1,6-dicarboxylate
CID 11656404
dimethyl (4R)-4-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate
CID 24787515
methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate
CID 135070430
1-O-tert-butyl 5-O-methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate
CID 68640757
1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate
CID 68658539
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate
CID 140876029
tert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 156673909
tert-butyl (4S)-4-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;propan-2-one
CID 160697386
tert-butyl (2S)-2-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]morpholine-4-carboxylate
CID 165157170
tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl]-N-(2-oxobut-3-enyl)carbamate
CID 172288880
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-3,7-dihydro-2H-azepine-1-carboxylate
CID 172288980

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate (CID 11283337) is 1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate is CCOC(=O)C1=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate?
The InChIKey is ATXVJRUOAAKZDO-NRFANRHFSA-N. The full InChI is InChI=1S/C28H37NO5Si/c1-8-32-25(30)24-19-21(20-29(24)26(31)33-27(2,3)4)34-35(28(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-19,21H,8,20H2,1-7H3/t21-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate has a molecular weight of 495.69 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydropyrrole-1,5-dicarboxylate is sourced from PubChem (CID 11283337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).