methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate

C12H13Cl2NO2 — CID 134984973

IUPACmethyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate
SMILESCC[C@]1(C(=O)OC)N[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO2/c1-3-12(11(16)17-2)10(15-12)9-7(13)5-4-6-8(9)14/h4-6,10,15H,3H2,1-2H3/t10-,12-/m0/s1
InChIKeyPUCGCZFPDGPUJL-JQWIXIFHSA-N
MW274.15 g/mol
LogP2.96
Rot. Bonds3

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

methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate (PubChem CID 134984973) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate
PubChem CID134984973
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Namemethyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate
SMILESCC[C@]1(C(=O)OC)N[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO2/c1-3-12(11(16)17-2)10(15-12)9-7(13)5-4-6-8(9)14/h4-6,10,15H,3H2,1-2H3/t10-,12-/m0/s1
InChIKeyPUCGCZFPDGPUJL-JQWIXIFHSA-N
XLogP2.96
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate (CID 134984973) is methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate is CC[C@]1(C(=O)OC)N[C@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate?
The InChIKey is PUCGCZFPDGPUJL-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-3-12(11(16)17-2)10(15-12)9-7(13)5-4-6-8(9)14/h4-6,10,15H,3H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate?
methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate has a molecular weight of 274.15 g/mol, XLogP of 2.96, 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-ethylaziridine-2-carboxylate is sourced from PubChem (CID 134984973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).