methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate

C13H15Cl2NO2 — CID 134994221

IUPACmethyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(C(C)C)N[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO2/c1-7(2)13(12(17)18-3)11(16-13)10-8(14)5-4-6-9(10)15/h4-7,11,16H,1-3H3/t11-,13-/m0/s1
InChIKeyIJFFXCGYBCZTHQ-AAEUAGOBSA-N
MW288.17 g/mol
LogP3.21
Rot. Bonds3

About methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate

methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate (PubChem CID 134994221) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate
PubChem CID134994221
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Namemethyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(C(C)C)N[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO2/c1-7(2)13(12(17)18-3)11(16-13)10-8(14)5-4-6-9(10)15/h4-7,11,16H,1-3H3/t11-,13-/m0/s1
InChIKeyIJFFXCGYBCZTHQ-AAEUAGOBSA-N
XLogP3.21
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.21
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 (2S,3R)-3-phenylaziridine-2-carboxylate
CID 14557212
Ethyl 2-(cyclopropylamino)-2-(2,4-dichlorophenyl)acetate hydrochloride
CID 86775521
methyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate
CID 6485996
methyl (2R,3S)-3-phenylaziridine-2-carboxylate
CID 11745173
Ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 142676278
rel-Methyl (2R,3R)-3-phenyl-2-aziridinecarboxylate
CID 14557214
methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-prop-2-ynoxyaziridine-2-carboxylate
CID 10566105
methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate
CID 10641827
methyl (2R,3R)-3-phenylaziridine-2-carboxylate
CID 14557213
Methyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate
CID 85266494
methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylpropanoate
CID 101204647
methyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate
CID 102079666

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate (CID 134994221) is methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate is COC(=O)[C@@]1(C(C)C)N[C@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate?
The InChIKey is IJFFXCGYBCZTHQ-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-7(2)13(12(17)18-3)11(16-13)10-8(14)5-4-6-9(10)15/h4-7,11,16H,1-3H3/t11-,13-/m0/s1.
What are the key properties of methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate?
methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate has a molecular weight of 288.17 g/mol, XLogP of 3.21, 3 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-propan-2-ylaziridine-2-carboxylate is sourced from PubChem (CID 134994221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).