ethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate

C25H23NO3 — CID 134983902

IUPACethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C(=O)c2ccccc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO3/c1-2-29-25(28)23-22(24(27)20-16-10-5-11-17-20)26(23)21(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-17,21-23H,2H2,1H3/t22-,23+,26?/m0/s1
InChIKeyGQFRDZRBVXRPJY-MXKXXCEUSA-N
MW385.46 g/mol
LogP4.27
Rot. Bonds7

About ethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate

ethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate (PubChem CID 134983902) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate
PubChem CID134983902
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Nameethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C(=O)c2ccccc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO3/c1-2-29-25(28)23-22(24(27)20-16-10-5-11-17-20)26(23)21(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-17,21-23H,2H2,1H3/t22-,23+,26?/m0/s1
InChIKeyGQFRDZRBVXRPJY-MXKXXCEUSA-N
XLogP4.27
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methanone, (1-(phenylmethyl)-2,3-aziridinediyl)bis(phenyl-
CID 296695
Methyl 1-benzyl-3-phenylaziridine-2-carboxylate
CID 15749601
ethyl (2R,3R)-1-benzhydryl-3-phenylaziridine-2-carboxylate
CID 10882844
ethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate
CID 11068488
1-Benzyl-2,3-dibenzoylaziridine, cis-
CID 21766193
Ethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate
CID 102424897
Methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)-3-phenylpropanoate
CID 129750716
Ethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate
CID 135062263
Ethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate
CID 135062486
ethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate
CID 102348642
ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate
CID 11132487
ethyl (2R,3R)-1-benzhydryl-3-(2-methylphenyl)aziridine-2-carboxylate
CID 100978809

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate (CID 134983902) is ethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](C(=O)c2ccccc2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate?
The InChIKey is GQFRDZRBVXRPJY-MXKXXCEUSA-N. The full InChI is InChI=1S/C25H23NO3/c1-2-29-25(28)23-22(24(27)20-16-10-5-11-17-20)26(23)21(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-17,21-23H,2H2,1H3/t22-,23+,26?/m0/s1.
What are the key properties of ethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate?
ethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-1-benzhydryl-3-benzoylaziridine-2-carboxylate is sourced from PubChem (CID 134983902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).