ethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate

C19H26N2O4S — CID 139189886

IUPACethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@]12C[C@H]1CN(C(C)(C)C)C2=NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H26N2O4S/c1-6-25-17(22)19-11-14(19)12-21(18(3,4)5)16(19)20-26(23,24)15-9-7-13(2)8-10-15/h7-10,14H,6,11-12H2,1-5H3/t14-,19+/m0/s1
InChIKeyYPFHJGNMYZCSFD-IFXJQAMLSA-N
MW378.49 g/mol
LogP2.77
Rot. Bonds4

About ethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate

ethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 139189886) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is ethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID139189886
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Nameethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@]12C[C@H]1CN(C(C)(C)C)C2=NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H26N2O4S/c1-6-25-17(22)19-11-14(19)12-21(18(3,4)5)16(19)20-26(23,24)15-9-7-13(2)8-10-15/h7-10,14H,6,11-12H2,1-5H3/t14-,19+/m0/s1
InChIKeyYPFHJGNMYZCSFD-IFXJQAMLSA-N
XLogP2.77
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 171633674
Ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135034255
methyl (1R,2E,5R,6S)-3-benzyl-5-methyl-2-(4-methylphenyl)sulfonylimino-6-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 168353848
hepta-2,4,6-triynyl (1S,5R)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 172155419
Methyl 8-(cyclohexylmethyl)-2-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-4-carboxylate
CID 176312336
ethyl 1-(4-methyl-1,1-dioxo-5-phenyl-1H-1lambda~6~-isothiazol-3-yl)-3-piperidinecarboxylate
CID 22512615
ethyl (3R)-1-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)piperidine-3-carboxylate
CID 92357200
ethyl (3S)-1-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)piperidine-3-carboxylate
CID 92357201
Ethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate
CID 101189534
Octyl 2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]acetate
CID 101395823
Ethyl 1-[(4-methylbenzenesulfonamido)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 162367554

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 139189886) is ethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)[C@]12C[C@H]1CN(C(C)(C)C)C2=NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is YPFHJGNMYZCSFD-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-6-25-17(22)19-11-14(19)12-21(18(3,4)5)16(19)20-26(23,24)15-9-7-13(2)8-10-15/h7-10,14H,6,11-12H2,1-5H3/t14-,19+/m0/s1.
What are the key properties of ethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate?
ethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 378.49 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 139189886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).