ditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate

C28H47NO5Si2 — CID 11203417

IUPACditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC(CCC#C[Si](C)(C)C)(CCC#C[Si](C)(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H47NO5Si2/c1-26(2,3)33-23(30)22-21-28(17-13-15-19-35(7,8)9,18-14-16-20-36(10,11)12)24(31)29(22)25(32)34-27(4,5)6/h22H,13-14,17-18,21H2,1-12H3/t22-/m0/s1
InChIKeyFBPWWNJKQJOSOX-QFIPXVFZSA-N
MW533.86 g/mol
LogP6.17
Rot. Bonds5

About ditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate

ditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 11203417) has the molecular formula C28H47NO5Si2 and a molecular weight of 533.86 g/mol. Its IUPAC name is ditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate
PubChem CID11203417
Molecular FormulaC28H47NO5Si2
Molecular Weight533.86 g/mol
Exact Mass533.30
IUPAC Nameditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC(CCC#C[Si](C)(C)C)(CCC#C[Si](C)(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H47NO5Si2/c1-26(2,3)33-23(30)22-21-28(17-13-15-19-35(7,8)9,18-14-16-20-36(10,11)12)24(31)29(22)25(32)34-27(4,5)6/h22H,13-14,17-18,21H2,1-12H3/t22-/m0/s1
InChIKeyFBPWWNJKQJOSOX-QFIPXVFZSA-N
XLogP6.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.86
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ditert-butyl 4-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 150704119
1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11291081
tert-butyl 2-(4-trimethylsilylbut-3-ynyl)piperidine-1-carboxylate
CID 11130679
(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67159799
1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 56602093
ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11067390
1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 102352512
tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidine-1-carboxylate
CID 66622874
ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate
CID 135012871
ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516009
tert-butyl (4R)-2,2-dimethyl-4-(7-trimethylsilylhept-1-en-6-ynyl)-1,3-oxazolidine-3-carboxylate
CID 91358123
ditert-butyl (2S,4R)-4-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 11727161

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate (CID 11203417) is ditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CC(CCC#C[Si](C)(C)C)(CCC#C[Si](C)(C)C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is FBPWWNJKQJOSOX-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H47NO5Si2/c1-26(2,3)33-23(30)22-21-28(17-13-15-19-35(7,8)9,18-14-16-20-36(10,11)12)24(31)29(22)25(32)34-27(4,5)6/h22H,13-14,17-18,21H2,1-12H3/t22-/m0/s1.
What are the key properties of ditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 533.86 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-5-oxo-4,4-bis(4-trimethylsilylbut-3-ynyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11203417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).