ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate

C15H17NO5S — CID 135034255

IUPACethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12CC1CN(S(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C15H17NO5S/c1-3-21-14(18)15-8-11(15)9-16(13(15)17)22(19,20)12-6-4-10(2)5-7-12/h4-7,11H,3,8-9H2,1-2H3
InChIKeyCLXIJDMHLWNFHN-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.10
Rot. Bonds4

About ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate

ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 135034255) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID135034255
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Nameethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12CC1CN(S(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C15H17NO5S/c1-3-21-14(18)15-8-11(15)9-16(13(15)17)22(19,20)12-6-4-10(2)5-7-12/h4-7,11H,3,8-9H2,1-2H3
InChIKeyCLXIJDMHLWNFHN-UHFFFAOYSA-N
XLogP1.10
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
Allyl 3-methyl-2-oxo-1-tosylpiperidine-3-carboxylate
CID 53495103
Ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
CID 138595257
Methyl 2-(1-oxo-2-tosyl-8-oxa-2-azaspiro[4.5]decan-3-yl)acetate
CID 177217604
ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 171633674
ethyl (1R,2E,5R)-3-tert-butyl-2-(4-methylphenyl)sulfonylimino-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 139189886
Ethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
CID 162407667
Ethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate
CID 2956999
Ethyl 4-(cyclopropylmethyl)-1-[(4-methylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 25460390
[2-(4-Ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 131645157
[2-(4-Methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 131649982
Methyl 3-methyl-2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]but-2-enoate
CID 101706469

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 135034255) is ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)C12CC1CN(S(=O)(=O)c1ccc(C)cc1)C2=O.
What is the InChIKey of ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is CLXIJDMHLWNFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-3-21-14(18)15-8-11(15)9-16(13(15)17)22(19,20)12-6-4-10(2)5-7-12/h4-7,11H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate?
ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 135034255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).