tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate

C28H31NO4 — CID 44518015

IUPACtert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1CO1
InChIInChI=1S/C28H31NO4/c1-27(2,3)33-26(30)29-24(25-20-31-25)19-32-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25H,19-20H2,1-3H3,(H,29,30)/t24-,25-/m1/s1
InChIKeyJDBXPHVBZDMGRH-JWQCQUIFSA-N
MW445.56 g/mol
LogP5.29
Rot. Bonds8

About tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate

tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate (PubChem CID 44518015) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate
PubChem CID44518015
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Nametert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1CO1
InChIInChI=1S/C28H31NO4/c1-27(2,3)33-26(30)29-24(25-20-31-25)19-32-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25H,19-20H2,1-3H3,(H,29,30)/t24-,25-/m1/s1
InChIKeyJDBXPHVBZDMGRH-JWQCQUIFSA-N
XLogP5.29
TPSA60.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate (CID 44518015) is tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate is CC(C)(C)OC(=O)N[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1CO1.
What is the InChIKey of tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate?
The InChIKey is JDBXPHVBZDMGRH-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H31NO4/c1-27(2,3)33-26(30)29-24(25-20-31-25)19-32-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25H,19-20H2,1-3H3,(H,29,30)/t24-,25-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate?
tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate has a molecular weight of 445.56 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-trityloxyethyl]carbamate is sourced from PubChem (CID 44518015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).