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

C31H29NO2 — CID 135014176

IUPACethyl (2R,3R)-1-benzhydryl-2-benzyl-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)[C@@H](c2ccccc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29NO2/c1-2-34-30(33)31(23-24-15-7-3-8-16-24)29(27-21-13-6-14-22-27)32(31)28(25-17-9-4-10-18-25)26-19-11-5-12-20-26/h3-22,28-29H,2,23H2,1H3/t29-,31-,32?/m1/s1
InChIKeyAMYICYRFWNZWOC-KVZOJTFESA-N
MW447.58 g/mol
LogP6.38
Rot. Bonds8

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

ethyl (2R,3R)-1-benzhydryl-2-benzyl-3-phenylaziridine-2-carboxylate (PubChem CID 135014176) has the molecular formula C31H29NO2 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl (2R,3R)-1-benzhydryl-2-benzyl-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-benzhydryl-2-benzyl-3-phenylaziridine-2-carboxylate
PubChem CID135014176
Molecular FormulaC31H29NO2
Molecular Weight447.58 g/mol
Exact Mass447.22
IUPAC Nameethyl (2R,3R)-1-benzhydryl-2-benzyl-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)[C@@H](c2ccccc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29NO2/c1-2-34-30(33)31(23-24-15-7-3-8-16-24)29(27-21-13-6-14-22-27)32(31)28(25-17-9-4-10-18-25)26-19-11-5-12-20-26/h3-22,28-29H,2,23H2,1H3/t29-,31-,32?/m1/s1
InChIKeyAMYICYRFWNZWOC-KVZOJTFESA-N
XLogP6.38
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.38
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
2-Dibenzylamino-3-phenyl-propionic acid benzyl ester
CID 375616
methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate
CID 42628452
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 (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate
CID 42628447
Methyl 1-benzyl-3-phenylaziridine-2-carboxylate
CID 15749601
Benzyl N,N-dibenzyl-L-phenylalaninate
CID 10928230
Ammonium, (alpha-(hydroxymethyl)benzyl)trimethyl-, bromide, diphenylacetate
CID 58689

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-benzhydryl-2-benzyl-3-phenylaziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-benzhydryl-2-benzyl-3-phenylaziridine-2-carboxylate (CID 135014176) is ethyl (2R,3R)-1-benzhydryl-2-benzyl-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-benzhydryl-2-benzyl-3-phenylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-benzhydryl-2-benzyl-3-phenylaziridine-2-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)[C@@H](c2ccccc2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-1-benzhydryl-2-benzyl-3-phenylaziridine-2-carboxylate?
The InChIKey is AMYICYRFWNZWOC-KVZOJTFESA-N. The full InChI is InChI=1S/C31H29NO2/c1-2-34-30(33)31(23-24-15-7-3-8-16-24)29(27-21-13-6-14-22-27)32(31)28(25-17-9-4-10-18-25)26-19-11-5-12-20-26/h3-22,28-29H,2,23H2,1H3/t29-,31-,32?/m1/s1.
What are the key properties of ethyl (2R,3R)-1-benzhydryl-2-benzyl-3-phenylaziridine-2-carboxylate?
ethyl (2R,3R)-1-benzhydryl-2-benzyl-3-phenylaziridine-2-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 6.38, 8 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-2-benzyl-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 135014176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).