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

C27H53NO8Si — CID 153439551

IUPACtert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCCOCCOCCOC2CCCCO2)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H53NO8Si/c1-26(2,3)36-25(29)28-20-23(19-22(28)21-35-37(7,8)27(4,5)6)32-17-15-30-13-14-31-16-18-34-24-11-9-10-12-33-24/h22-24H,9-21H2,1-8H3/t22-,23+,24?/m0/s1
InChIKeyFYZZRQWMQPVHGA-XAGPSQNTSA-N
MW547.81 g/mol
LogP4.98
Rot. Bonds14

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

tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 153439551) has the molecular formula C27H53NO8Si and a molecular weight of 547.81 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
PubChem CID153439551
Molecular FormulaC27H53NO8Si
Molecular Weight547.81 g/mol
Exact Mass547.35
IUPAC Nametert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCCOCCOCCOC2CCCCO2)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H53NO8Si/c1-26(2,3)36-25(29)28-20-23(19-22(28)21-35-37(7,8)27(4,5)6)32-17-15-30-13-14-31-16-18-34-24-11-9-10-12-33-24/h22-24H,9-21H2,1-8H3/t22-,23+,24?/m0/s1
InChIKeyFYZZRQWMQPVHGA-XAGPSQNTSA-N
XLogP4.98
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.81
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-(oxan-2-yloxy)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-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OCCOCCOCCOC2CCCCO2)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-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is FYZZRQWMQPVHGA-XAGPSQNTSA-N. The full InChI is InChI=1S/C27H53NO8Si/c1-26(2,3)36-25(29)28-20-23(19-22(28)21-35-37(7,8)27(4,5)6)32-17-15-30-13-14-31-16-18-34-24-11-9-10-12-33-24/h22-24H,9-21H2,1-8H3/t22-,23+,24?/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 547.81 g/mol, XLogP of 4.98, 14 rotatable bonds, 0 hydrogen bond donors, and 8 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-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153439551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).