tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate

C31H37NO4 — CID 67293970

IUPACtert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate
SMILESCCOC1CC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H37NO4/c1-5-34-28-21-27(32(22-28)29(33)36-30(2,3)4)23-35-31(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,27-28H,5,21-23H2,1-4H3
InChIKeyMVYHDRVWQNWVRI-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.41
Rot. Bonds8

About tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate

tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 67293970) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate
PubChem CID67293970
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Nametert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate
SMILESCCOC1CC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H37NO4/c1-5-34-28-21-27(32(22-28)29(33)36-30(2,3)4)23-35-31(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,27-28H,5,21-23H2,1-4H3
InChIKeyMVYHDRVWQNWVRI-UHFFFAOYSA-N
XLogP6.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate (CID 67293970) is tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate is CCOC1CC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is MVYHDRVWQNWVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4/c1-5-34-28-21-27(32(22-28)29(33)36-30(2,3)4)23-35-31(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,27-28H,5,21-23H2,1-4H3.
What are the key properties of tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 487.64 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67293970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).