ethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate

C25H25NO2 — CID 102348642

IUPACethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(C)cc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO2/c1-3-28-25(27)24-23(21-16-14-18(2)15-17-21)26(24)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,22-24H,3H2,1-2H3/t23-,24-,26?/m1/s1
InChIKeyCKICLSQQDXFDCI-LBHOTPKDSA-N
MW371.48 g/mol
LogP5.07
Rot. Bonds6

About ethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate

ethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate (PubChem CID 102348642) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate
PubChem CID102348642
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Nameethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(C)cc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO2/c1-3-28-25(27)24-23(21-16-14-18(2)15-17-21)26(24)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,22-24H,3H2,1-2H3/t23-,24-,26?/m1/s1
InChIKeyCKICLSQQDXFDCI-LBHOTPKDSA-N
XLogP5.07
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.07
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

Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
Methyl 1-tritylaziridine-2-carboxylate
CID 291744
methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
Ethyl 1-(4-biphenylylmethyl)-2-piperidinecarboxylate
CID 2838651
Ethyl-piperidyl-diphenylacetate
CID 226492
(S)-Methyl 1-tritylaziridine-2-carboxylate
CID 11142453
Methyl 1-benzyl-3-phenylaziridine-2-carboxylate
CID 15749601
Ammonium, (alpha-(hydroxymethyl)benzyl)trimethyl-, bromide, diphenylacetate
CID 58689
Ethyl (4-methylphenyl)(piperidin-1-yl)acetate
CID 202136
4-Morpholineacetic acid, alpha-p-tolyl-, ethyl ester
CID 202137
1-Piperazineacetic acid, 4-methyl-alpha-p-tolyl-, ethyl ester
CID 202151
Glycine, N-cyclohexyl-2-phenyl-N-(phenylacetyl)-, methyl ester
CID 3068540

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate (CID 102348642) is ethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](c2ccc(C)cc2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate?
The InChIKey is CKICLSQQDXFDCI-LBHOTPKDSA-N. The full InChI is InChI=1S/C25H25NO2/c1-3-28-25(27)24-23(21-16-14-18(2)15-17-21)26(24)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,22-24H,3H2,1-2H3/t23-,24-,26?/m1/s1.
What are the key properties of ethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate?
ethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-1-benzhydryl-3-(4-methylphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 102348642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).