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

C16H19Cl2NO2 — CID 134984873

IUPACmethyl (2S,3S)-2-cyclohexyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(C2CCCCC2)N[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C16H19Cl2NO2/c1-21-15(20)16(10-6-3-2-4-7-10)14(19-16)13-11(17)8-5-9-12(13)18/h5,8-10,14,19H,2-4,6-7H2,1H3/t14-,16-/m0/s1
InChIKeyWSGLTLGPKHJUEP-HOCLYGCPSA-N
MW328.24 g/mol
LogP4.13
Rot. Bonds3

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

methyl (2S,3S)-2-cyclohexyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate (PubChem CID 134984873) has the molecular formula C16H19Cl2NO2 and a molecular weight of 328.24 g/mol. Its IUPAC name is methyl (2S,3S)-2-cyclohexyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-cyclohexyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate
PubChem CID134984873
Molecular FormulaC16H19Cl2NO2
Molecular Weight328.24 g/mol
Exact Mass327.08
IUPAC Namemethyl (2S,3S)-2-cyclohexyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(C2CCCCC2)N[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C16H19Cl2NO2/c1-21-15(20)16(10-6-3-2-4-7-10)14(19-16)13-11(17)8-5-9-12(13)18/h5,8-10,14,19H,2-4,6-7H2,1H3/t14-,16-/m0/s1
InChIKeyWSGLTLGPKHJUEP-HOCLYGCPSA-N
XLogP4.13
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 54.13
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)-2-cyclohexyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-2-cyclohexyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate (CID 134984873) is methyl (2S,3S)-2-cyclohexyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-cyclohexyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-cyclohexyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate is COC(=O)[C@@]1(C2CCCCC2)N[C@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S,3S)-2-cyclohexyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate?
The InChIKey is WSGLTLGPKHJUEP-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H19Cl2NO2/c1-21-15(20)16(10-6-3-2-4-7-10)14(19-16)13-11(17)8-5-9-12(13)18/h5,8-10,14,19H,2-4,6-7H2,1H3/t14-,16-/m0/s1.
What are the key properties of methyl (2S,3S)-2-cyclohexyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate?
methyl (2S,3S)-2-cyclohexyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate has a molecular weight of 328.24 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-cyclohexyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate is sourced from PubChem (CID 134984873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).