tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate

C29H57NO9Si — CID 153439571

IUPACtert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCCOCCOCCOCCOC2CCCCO2)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H57NO9Si/c1-28(2,3)39-27(31)30-22-25(21-24(30)23-38-40(7,8)29(4,5)6)35-19-17-33-15-13-32-14-16-34-18-20-37-26-11-9-10-12-36-26/h24-26H,9-23H2,1-8H3/t24-,25+,26?/m0/s1
InChIKeyXKQJDYYOUWRPBR-LHJLODMPSA-N
MW591.86 g/mol
LogP5.00
Rot. Bonds17

About tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 153439571) has the molecular formula C29H57NO9Si and a molecular weight of 591.86 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
PubChem CID153439571
Molecular FormulaC29H57NO9Si
Molecular Weight591.86 g/mol
Exact Mass591.38
IUPAC Nametert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCCOCCOCCOCCOC2CCCCO2)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H57NO9Si/c1-28(2,3)39-27(31)30-22-25(21-24(30)23-38-40(7,8)29(4,5)6)35-19-17-33-15-13-32-14-16-34-18-20-37-26-11-9-10-12-36-26/h24-26H,9-23H2,1-8H3/t24-,25+,26?/m0/s1
InChIKeyXKQJDYYOUWRPBR-LHJLODMPSA-N
XLogP5.00
TPSA94.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.86
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3aS,5R,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 10598808
tert-butyl (5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1,10-dioxa-3-azaspiro[4.5]decane-3-carboxylate
CID 10872778
(2S,4R)-N-tert-butoxycarbonyl-4-tert-butyldimethylsiloxy-2-[1-hydroxy-4-(2-tetrahydropyranyloxy)-2-butynyl]pyrrolidine
CID 18657882
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)pyrrolidine-1-carboxylate
CID 22438880
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxymethyl)pyrrolidine-1-carboxylate
CID 57101638
tert-butyl (2S,4S)-2-(ethoxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303301
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)pyrrolidine-1-carboxylate
CID 67683931
THP-PEG4-Pyrrolidine(N-Boc)-CH2OH
CID 146014471
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
CID 146179179
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
CID 146179689
tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
CID 153439551
tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
CID 153439577

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate (CID 153439571) is tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OCCOCCOCCOCCOC2CCCCO2)C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is XKQJDYYOUWRPBR-LHJLODMPSA-N. The full InChI is InChI=1S/C29H57NO9Si/c1-28(2,3)39-27(31)30-22-25(21-24(30)23-38-40(7,8)29(4,5)6)35-19-17-33-15-13-32-14-16-34-18-20-37-26-11-9-10-12-36-26/h24-26H,9-23H2,1-8H3/t24-,25+,26?/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 591.86 g/mol, XLogP of 5.00, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153439571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).