ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate

C18H19NO2 — CID 11022342

IUPACethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)[C@@H](c2ccccc2)N1c1ccccc1
InChIInChI=1S/C18H19NO2/c1-3-21-17(20)18(2)16(14-10-6-4-7-11-14)19(18)15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3/t16-,18+,19?/m1/s1
InChIKeyCSASJGZCUZUWHL-FAZYOCGDSA-N
MW281.36 g/mol
LogP3.57
Rot. Bonds4

About ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate

ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate (PubChem CID 11022342) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate
PubChem CID11022342
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Nameethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)[C@@H](c2ccccc2)N1c1ccccc1
InChIInChI=1S/C18H19NO2/c1-3-21-17(20)18(2)16(14-10-6-4-7-11-14)19(18)15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3/t16-,18+,19?/m1/s1
InChIKeyCSASJGZCUZUWHL-FAZYOCGDSA-N
XLogP3.57
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-ethylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2391741
Hexanedioic acid, 1,6-bis(2-(ethyl(3-methylphenyl)amino)ethyl) ester
CID 117800
Methyl 1-benzyl-3-phenylaziridine-2-carboxylate
CID 15749601
N-(2-(Dimethylamino)ethyl)-N,2-diphenylglycine ethyl ester
CID 59242
Glycine, N-(2-(diethylamino)ethyl)-N,2-diphenyl-, ethyl ester
CID 59464
Glycine, N-(2-(diethylamino)ethyl)-N,2-diphenyl-, butyl ester
CID 59710
N-(2-(Diethylamino)ethyl)-N,2-diphenylglycine isopentyl ester
CID 59738
N-(2-(Dimethylamino)ethyl)-N,2-diphenylglycine propyl ester
CID 60416
N-Phenyl-N-phenylacetylaminophenylacetic acid methyl ester
CID 3068539
Glycine, N,2-diphenyl-N-(phenylacetyl)-, ethyl ester
CID 3068543
Carbanilic acid, N-(alpha-carboxybenzyl)-, dimethyl ester
CID 3068544
Ethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 16738669

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate (CID 11022342) is ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate is CCOC(=O)[C@]1(C)[C@@H](c2ccccc2)N1c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate?
The InChIKey is CSASJGZCUZUWHL-FAZYOCGDSA-N. The full InChI is InChI=1S/C18H19NO2/c1-3-21-17(20)18(2)16(14-10-6-4-7-11-14)19(18)15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3/t16-,18+,19?/m1/s1.
What are the key properties of ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate?
ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate is sourced from PubChem (CID 11022342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).