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

C23H21NO2 — CID 11142453

IUPACmethyl (2S)-1-tritylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO2/c1-26-22(25)21-17-24(21)23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3/t21-,24?/m0/s1
InChIKeyQGSITPKXYQEFIR-XEGCMXMBSA-N
MW343.43 g/mol
LogP3.84
Rot. Bonds5

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

methyl (2S)-1-tritylaziridine-2-carboxylate (PubChem CID 11142453) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is methyl (2S)-1-tritylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-tritylaziridine-2-carboxylate
PubChem CID11142453
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Namemethyl (2S)-1-tritylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO2/c1-26-22(25)21-17-24(21)23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3/t21-,24?/m0/s1
InChIKeyQGSITPKXYQEFIR-XEGCMXMBSA-N
XLogP3.84
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.84
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 methyl (2S)-1-tritylaziridine-2-carboxylate?
The IUPAC name of methyl (2S)-1-tritylaziridine-2-carboxylate (CID 11142453) is methyl (2S)-1-tritylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-tritylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-tritylaziridine-2-carboxylate is COC(=O)[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-1-tritylaziridine-2-carboxylate?
The InChIKey is QGSITPKXYQEFIR-XEGCMXMBSA-N. The full InChI is InChI=1S/C23H21NO2/c1-26-22(25)21-17-24(21)23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3/t21-,24?/m0/s1.
What are the key properties of methyl (2S)-1-tritylaziridine-2-carboxylate?
methyl (2S)-1-tritylaziridine-2-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-tritylaziridine-2-carboxylate is sourced from PubChem (CID 11142453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).