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

C18H19NO2 — CID 12064962

IUPACethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-21-18(20)17-16(15-11-7-4-8-12-15)19(17)13-14-9-5-3-6-10-14/h3-12,16-17H,2,13H2,1H3/t16-,17+,19?/m0/s1
InChIKeyDDGRODSGRHVJLF-PZEDNMLSSA-N
MW281.36 g/mol
LogP3.18
Rot. Bonds5

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

ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate (PubChem CID 12064962) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
PubChem CID12064962
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Nameethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-21-18(20)17-16(15-11-7-4-8-12-15)19(17)13-14-9-5-3-6-10-14/h3-12,16-17H,2,13H2,1H3/t16-,17+,19?/m0/s1
InChIKeyDDGRODSGRHVJLF-PZEDNMLSSA-N
XLogP3.18
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.18
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

ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate
CID 101426746
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone
CID 23243955
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl (4S,5S)-1-benzyl-2-methyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 70999194
ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
CID 101118480
ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate
CID 138377492
2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
CID 101361732
ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate
CID 53495328

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate (CID 12064962) is ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate?
The InChIKey is DDGRODSGRHVJLF-PZEDNMLSSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-21-18(20)17-16(15-11-7-4-8-12-15)19(17)13-14-9-5-3-6-10-14/h3-12,16-17H,2,13H2,1H3/t16-,17+,19?/m0/s1.
What are the key properties of ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate?
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 12064962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).