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

C21H39NO8 — CID 146179689

IUPACtert-butyl (2S,4R)-2-(hydroxymethyl)-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
InChIInChI=1S/C21H39NO8/c1-21(2,3)30-20(24)22-15-18(14-17(22)16-23)27-12-10-25-8-9-26-11-13-29-19-6-4-5-7-28-19/h17-19,23H,4-16H2,1-3H3/t17-,18+,19?/m0/s1
InChIKeyGAYSGECBEGOCQS-PAMZHZACSA-N
MW433.54 g/mol
LogP1.95
Rot. Bonds12

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

tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 146179689) has the molecular formula C21H39NO8 and a molecular weight of 433.54 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate
PubChem CID146179689
Molecular FormulaC21H39NO8
Molecular Weight433.54 g/mol
Exact Mass433.27
IUPAC Nametert-butyl (2S,4R)-2-(hydroxymethyl)-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
InChIInChI=1S/C21H39NO8/c1-21(2,3)30-20(24)22-15-18(14-17(22)16-23)27-12-10-25-8-9-26-11-13-29-19-6-4-5-7-28-19/h17-19,23H,4-16H2,1-3H3/t17-,18+,19?/m0/s1
InChIKeyGAYSGECBEGOCQS-PAMZHZACSA-N
XLogP1.95
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate (CID 146179689) is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(hydroxymethyl)-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.
What is the InChIKey of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is GAYSGECBEGOCQS-PAMZHZACSA-N. The full InChI is InChI=1S/C21H39NO8/c1-21(2,3)30-20(24)22-15-18(14-17(22)16-23)27-12-10-25-8-9-26-11-13-29-19-6-4-5-7-28-19/h17-19,23H,4-16H2,1-3H3/t17-,18+,19?/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 433.54 g/mol, XLogP of 1.95, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146179689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).