ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate

C19H21NO3 — CID 101067614

IUPACethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)N1Cc1ccccc1
InChIInChI=1S/C19H21NO3/c1-3-23-19(21)18-17(15-9-11-16(22-2)12-10-15)20(18)13-14-7-5-4-6-8-14/h4-12,17-18H,3,13H2,1-2H3/t17-,18+,20?/m1/s1
InChIKeyYGIWFSSSINNALF-ZOVQDZKKSA-N
MW311.38 g/mol
LogP3.18
Rot. Bonds6

About ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate

ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate (PubChem CID 101067614) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
PubChem CID101067614
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Nameethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)N1Cc1ccccc1
InChIInChI=1S/C19H21NO3/c1-3-23-19(21)18-17(15-9-11-16(22-2)12-10-15)20(18)13-14-7-5-4-6-8-14/h4-12,17-18H,3,13H2,1-2H3/t17-,18+,20?/m1/s1
InChIKeyYGIWFSSSINNALF-ZOVQDZKKSA-N
XLogP3.18
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.18
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

ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
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
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone
CID 23243955
ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 135014634
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
3-benzyl-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 141031782

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate (CID 101067614) is ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)N1Cc1ccccc1.
What is the InChIKey of ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate?
The InChIKey is YGIWFSSSINNALF-ZOVQDZKKSA-N. The full InChI is InChI=1S/C19H21NO3/c1-3-23-19(21)18-17(15-9-11-16(22-2)12-10-15)20(18)13-14-7-5-4-6-8-14/h4-12,17-18H,3,13H2,1-2H3/t17-,18+,20?/m1/s1.
What are the key properties of ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate?
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 101067614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).