methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate

C17H23NO4S — CID 71746712

IUPACmethyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](C(C)C)[C@H]21
InChIInChI=1S/C17H23NO4S/c1-10(2)16-14-13(15(14)17(19)22-4)9-18(16)23(20,21)12-7-5-11(3)6-8-12/h5-8,10,13-16H,9H2,1-4H3/t13-,14+,15+,16+/m0/s1
InChIKeyUGMZOLMZEFGTRO-ZJIFWQFVSA-N
MW337.44 g/mol
LogP2.06
Rot. Bonds4

About methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 71746712) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID71746712
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namemethyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](C(C)C)[C@H]21
InChIInChI=1S/C17H23NO4S/c1-10(2)16-14-13(15(14)17(19)22-4)9-18(16)23(20,21)12-7-5-11(3)6-8-12/h5-8,10,13-16H,9H2,1-4H3/t13-,14+,15+,16+/m0/s1
InChIKeyUGMZOLMZEFGTRO-ZJIFWQFVSA-N
XLogP2.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

3beta-(4-Methylsulfonylphenyl)tropane-2beta-carboxylic acid methyl ester
CID 45481774
methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134949133
Methyl 2-(1-oxo-2-tosyl-8-oxa-2-azaspiro[4.5]decan-3-yl)acetate
CID 177217604
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(1-tosyl-8-oxa-1-azaspiro[4.5]decan-2-yl)acetate
CID 177217669
4-(1-(2-(Trifluoromethyl)phenylsulfonyl)piperidin-2-yl)butanoic acid methyl ester
CID 57904271
(2RS,5RS)-4-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-butyric acid methyl ester
CID 69596731
(2S,5S)-4-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-butyric acid methyl ester
CID 69596746
tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
CID 11234849
Methyl 2-(2-oxo-1-tosyl-1-azaspiro[4.5]decan-3-yl)acetate
CID 101246857
tert-butyl (3S,5R)-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylate
CID 101748389
tert-butyl (3S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 101748390

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 71746712) is methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)[C@@H]1[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](C(C)C)[C@H]21.
What is the InChIKey of methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is UGMZOLMZEFGTRO-ZJIFWQFVSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-10(2)16-14-13(15(14)17(19)22-4)9-18(16)23(20,21)12-7-5-11(3)6-8-12/h5-8,10,13-16H,9H2,1-4H3/t13-,14+,15+,16+/m0/s1.
What are the key properties of methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 71746712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).