tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate

C24H45NO5Si — CID 134951070

IUPACtert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CCCC(=O)CCCC=O)CC[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H45NO5Si/c1-23(2,3)30-22(28)25-19(12-11-14-21(27)13-9-10-17-26)15-16-20(25)18-29-31(7,8)24(4,5)6/h17,19-20H,9-16,18H2,1-8H3/t19-,20-/m0/s1
InChIKeyJFCJBYISHJCYMF-PMACEKPBSA-N
MW455.71 g/mol
LogP5.88
Rot. Bonds11

About tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate (PubChem CID 134951070) has the molecular formula C24H45NO5Si and a molecular weight of 455.71 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate
PubChem CID134951070
Molecular FormulaC24H45NO5Si
Molecular Weight455.71 g/mol
Exact Mass455.31
IUPAC Nametert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CCCC(=O)CCCC=O)CC[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H45NO5Si/c1-23(2,3)30-22(28)25-19(12-11-14-21(27)13-9-10-17-26)15-16-20(25)18-29-31(7,8)24(4,5)6/h17,19-20H,9-16,18H2,1-8H3/t19-,20-/m0/s1
InChIKeyJFCJBYISHJCYMF-PMACEKPBSA-N
XLogP5.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.71
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-oxobutyl)pyrrolidine-1-carboxylate
CID 11360757
tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 162400570
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-ethoxy-3-methyl-4-oxobutyl)pyrrolidine-1-carboxylate
CID 22864765
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-ethoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 22864766
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 58289667
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate
CID 11441420
tert-butyl (2S)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]pyrrolidine-1-carboxylate
CID 25112311
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-(4-oxobutyl)pyrrolidine-1-carboxylate
CID 101221906
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxopropyl)pyrrolidine-1,2-dicarboxylate
CID 102071833
tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 102168425
cis-1-Boc-2-(tert-butyl-dimethyl-silanyloxymethyl)-5-formyl-pyrrolidine
CID 155921187

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate (CID 134951070) is tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CCCC(=O)CCCC=O)CC[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate?
The InChIKey is JFCJBYISHJCYMF-PMACEKPBSA-N. The full InChI is InChI=1S/C24H45NO5Si/c1-23(2,3)30-22(28)25-19(12-11-14-21(27)13-9-10-17-26)15-16-20(25)18-29-31(7,8)24(4,5)6/h17,19-20H,9-16,18H2,1-8H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate has a molecular weight of 455.71 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4,8-dioxooctyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134951070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).