benzyl (2S)-1-tritylaziridine-2-carboxylate

C29H25NO2 — CID 10764545

IUPACbenzyl (2S)-1-tritylaziridine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25NO2/c31-28(32-22-23-13-5-1-6-14-23)27-21-30(27)29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22H2/t27-,30?/m0/s1
InChIKeyQGOFOWMHAYEUGY-CEBUJLNPSA-N
MW419.52 g/mol
LogP5.41
Rot. Bonds7

About benzyl (2S)-1-tritylaziridine-2-carboxylate

benzyl (2S)-1-tritylaziridine-2-carboxylate (PubChem CID 10764545) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is benzyl (2S)-1-tritylaziridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-tritylaziridine-2-carboxylate
PubChem CID10764545
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Namebenzyl (2S)-1-tritylaziridine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25NO2/c31-28(32-22-23-13-5-1-6-14-23)27-21-30(27)29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22H2/t27-,30?/m0/s1
InChIKeyQGOFOWMHAYEUGY-CEBUJLNPSA-N
XLogP5.41
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 benzyl (2S)-1-tritylaziridine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-tritylaziridine-2-carboxylate (CID 10764545) is benzyl (2S)-1-tritylaziridine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-tritylaziridine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-tritylaziridine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S)-1-tritylaziridine-2-carboxylate?
The InChIKey is QGOFOWMHAYEUGY-CEBUJLNPSA-N. The full InChI is InChI=1S/C29H25NO2/c31-28(32-22-23-13-5-1-6-14-23)27-21-30(27)29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22H2/t27-,30?/m0/s1.
What are the key properties of benzyl (2S)-1-tritylaziridine-2-carboxylate?
benzyl (2S)-1-tritylaziridine-2-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-tritylaziridine-2-carboxylate is sourced from PubChem (CID 10764545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).