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

C28H31NO3 — CID 134997457

IUPACethyl (2S,3R)-1-benzhydryl-2-(1-hydroxybutyl)-3-phenylaziridine-2-carboxylate
SMILESCCCC(O)[C@]1(C(=O)OCC)[C@@H](c2ccccc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO3/c1-3-14-24(30)28(27(31)32-4-2)26(23-19-12-7-13-20-23)29(28)25(21-15-8-5-9-16-21)22-17-10-6-11-18-22/h5-13,15-20,24-26,30H,3-4,14H2,1-2H3/t24?,26-,28-,29?/m1/s1
InChIKeyBBZDGBIVUHZRHX-WUHMEECBSA-N
MW429.56 g/mol
LogP5.30
Rot. Bonds9

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

ethyl (2S,3R)-1-benzhydryl-2-(1-hydroxybutyl)-3-phenylaziridine-2-carboxylate (PubChem CID 134997457) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is ethyl (2S,3R)-1-benzhydryl-2-(1-hydroxybutyl)-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-benzhydryl-2-(1-hydroxybutyl)-3-phenylaziridine-2-carboxylate
PubChem CID134997457
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Nameethyl (2S,3R)-1-benzhydryl-2-(1-hydroxybutyl)-3-phenylaziridine-2-carboxylate
SMILESCCCC(O)[C@]1(C(=O)OCC)[C@@H](c2ccccc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO3/c1-3-14-24(30)28(27(31)32-4-2)26(23-19-12-7-13-20-23)29(28)25(21-15-8-5-9-16-21)22-17-10-6-11-18-22/h5-13,15-20,24-26,30H,3-4,14H2,1-2H3/t24?,26-,28-,29?/m1/s1
InChIKeyBBZDGBIVUHZRHX-WUHMEECBSA-N
XLogP5.30
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-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
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
methyl (2S,3S)-3-methyl-1-tritylaziridine-2-carboxylate
CID 11824467
methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate
CID 14130829

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-benzhydryl-2-(1-hydroxybutyl)-3-phenylaziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-benzhydryl-2-(1-hydroxybutyl)-3-phenylaziridine-2-carboxylate (CID 134997457) is ethyl (2S,3R)-1-benzhydryl-2-(1-hydroxybutyl)-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-benzhydryl-2-(1-hydroxybutyl)-3-phenylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-benzhydryl-2-(1-hydroxybutyl)-3-phenylaziridine-2-carboxylate is CCCC(O)[C@]1(C(=O)OCC)[C@@H](c2ccccc2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-1-benzhydryl-2-(1-hydroxybutyl)-3-phenylaziridine-2-carboxylate?
The InChIKey is BBZDGBIVUHZRHX-WUHMEECBSA-N. The full InChI is InChI=1S/C28H31NO3/c1-3-14-24(30)28(27(31)32-4-2)26(23-19-12-7-13-20-23)29(28)25(21-15-8-5-9-16-21)22-17-10-6-11-18-22/h5-13,15-20,24-26,30H,3-4,14H2,1-2H3/t24?,26-,28-,29?/m1/s1.
What are the key properties of ethyl (2S,3R)-1-benzhydryl-2-(1-hydroxybutyl)-3-phenylaziridine-2-carboxylate?
ethyl (2S,3R)-1-benzhydryl-2-(1-hydroxybutyl)-3-phenylaziridine-2-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-benzhydryl-2-(1-hydroxybutyl)-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 134997457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).