benzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate

C30H27NO2 — CID 134983760

IUPACbenzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)OCc2ccccc2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27NO2/c1-23-28(29(32)33-22-24-14-6-2-7-15-24)31(23)30(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,23,28H,22H2,1H3/t23-,28+,31?/m1/s1
InChIKeyMATRDGUUKSDIHC-YWYHAMLFSA-N
MW433.55 g/mol
LogP5.79
Rot. Bonds7

About benzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate

benzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate (PubChem CID 134983760) has the molecular formula C30H27NO2 and a molecular weight of 433.55 g/mol. Its IUPAC name is benzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate
PubChem CID134983760
Molecular FormulaC30H27NO2
Molecular Weight433.55 g/mol
Exact Mass433.20
IUPAC Namebenzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)OCc2ccccc2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27NO2/c1-23-28(29(32)33-22-24-14-6-2-7-15-24)31(23)30(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,23,28H,22H2,1H3/t23-,28+,31?/m1/s1
InChIKeyMATRDGUUKSDIHC-YWYHAMLFSA-N
XLogP5.79
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.79
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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Related Compounds

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Dibenzylamino-acetic acid benzyl ester
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Benzyl (2S)-2-(dibenzylamino)propanoate
CID 10904467
ethyl (2R,3R)-1-benzhydryl-3-phenylaziridine-2-carboxylate
CID 10882844
ethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate
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ethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate
CID 102348642
Dibenzyl N,N-dibenzylglutamate
CID 10649290
benzyl (S)-1-tritylaziridine-2-carboxylate
CID 10764545
benzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
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CID 10993087

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate?
The IUPAC name of benzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate (CID 134983760) is benzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate is C[C@@H]1[C@@H](C(=O)OCc2ccccc2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate?
The InChIKey is MATRDGUUKSDIHC-YWYHAMLFSA-N. The full InChI is InChI=1S/C30H27NO2/c1-23-28(29(32)33-22-24-14-6-2-7-15-24)31(23)30(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,23,28H,22H2,1H3/t23-,28+,31?/m1/s1.
What are the key properties of benzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate?
benzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate is sourced from PubChem (CID 134983760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).