ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate

C18H19NO3 — CID 15761716

IUPACethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N1c1ccccc1
InChIInChI=1S/C18H19NO3/c1-3-22-18(20)17-16(13-9-11-15(21-2)12-10-13)19(17)14-7-5-4-6-8-14/h4-12,16-17H,3H2,1-2H3/t16-,17-,19?/m0/s1
InChIKeyHSRNTWWBELIMSO-YGYNJSFOSA-N
MW297.35 g/mol
LogP3.19
Rot. Bonds5

About ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate

ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate (PubChem CID 15761716) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
PubChem CID15761716
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Nameethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N1c1ccccc1
InChIInChI=1S/C18H19NO3/c1-3-22-18(20)17-16(13-9-11-15(21-2)12-10-13)19(17)14-7-5-4-6-8-14/h4-12,16-17H,3H2,1-2H3/t16-,17-,19?/m0/s1
InChIKeyHSRNTWWBELIMSO-YGYNJSFOSA-N
XLogP3.19
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.19
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,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212305
ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate
CID 101477415
ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
CID 23261584
methyl (2R,4R,5R)-1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methoxyphenyl)-3-phenylimidazolidine-4-carboxylate
CID 122209072
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
diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate
CID 53466796
ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 135014634
ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate
CID 102040068

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate (CID 15761716) is ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N1c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate?
The InChIKey is HSRNTWWBELIMSO-YGYNJSFOSA-N. The full InChI is InChI=1S/C18H19NO3/c1-3-22-18(20)17-16(13-9-11-15(21-2)12-10-13)19(17)14-7-5-4-6-8-14/h4-12,16-17H,3H2,1-2H3/t16-,17-,19?/m0/s1.
What are the key properties of ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate?
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate is sourced from PubChem (CID 15761716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).