methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate

C18H17Cl2NO2 — CID 134983758

IUPACmethyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(CCc2ccccc2)N[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl2NO2/c1-23-17(22)18(11-10-12-6-3-2-4-7-12)16(21-18)15-13(19)8-5-9-14(15)20/h2-9,16,21H,10-11H2,1H3/t16-,18-/m0/s1
InChIKeyMXWMHETXWYIKNX-WMZOPIPTSA-N
MW350.25 g/mol
LogP4.18
Rot. Bonds5

About methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate

methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate (PubChem CID 134983758) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate
PubChem CID134983758
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Namemethyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(CCc2ccccc2)N[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl2NO2/c1-23-17(22)18(11-10-12-6-3-2-4-7-12)16(21-18)15-13(19)8-5-9-14(15)20/h2-9,16,21H,10-11H2,1H3/t16-,18-/m0/s1
InChIKeyMXWMHETXWYIKNX-WMZOPIPTSA-N
XLogP4.18
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-((1-(2-chlorophenyl)-2-oxocyclohexyl)amino)pentanoate hydrochloride
CID 73353690
2-[(2-Chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
2-[(2,4-Dichlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259190
methyl 4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride
CID 73355200
Methyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate
CID 155515452
Methyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate
CID 155523783
Ethyl 2-(cyclopropylamino)-2-(2,4-dichlorophenyl)acetate hydrochloride
CID 86775521
methyl (2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 76313088
Propionic acid, 3-(2-chlorophenyl)-3-(2,6-difluorobenzylamino)-, ethyl ester
CID 4347202
methyl 3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate
CID 68863565
Methyl 3-(2-chlorophenyl)-2(S)-(2,2,2-trifluoro-1(RS)-phenylethylamino)-propionate
CID 68863566
methyl (2S)-3-(2-chlorophenyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoate
CID 68863567

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate (CID 134983758) is methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate is COC(=O)[C@@]1(CCc2ccccc2)N[C@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate?
The InChIKey is MXWMHETXWYIKNX-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c1-23-17(22)18(11-10-12-6-3-2-4-7-12)16(21-18)15-13(19)8-5-9-14(15)20/h2-9,16,21H,10-11H2,1H3/t16-,18-/m0/s1.
What are the key properties of methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate?
methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate has a molecular weight of 350.25 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate is sourced from PubChem (CID 134983758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).