tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C26H33NO2S — CID 90845679

IUPACtert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)c1ccc(CSc2ccc([C@]34C[C@H]3CN(C(=O)OC(C)(C)C)C4)cc2)cc1
InChIInChI=1S/C26H33NO2S/c1-18(2)20-8-6-19(7-9-20)16-30-23-12-10-21(11-13-23)26-14-22(26)15-27(17-26)24(28)29-25(3,4)5/h6-13,18,22H,14-17H2,1-5H3/t22-,26+/m0/s1
InChIKeyVISYGUJGBLALAH-BKMJKUGQSA-N
MW423.62 g/mol
LogP6.61
Rot. Bonds5

About tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 90845679) has the molecular formula C26H33NO2S and a molecular weight of 423.62 g/mol. Its IUPAC name is tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID90845679
Molecular FormulaC26H33NO2S
Molecular Weight423.62 g/mol
Exact Mass423.22
IUPAC Nametert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)c1ccc(CSc2ccc([C@]34C[C@H]3CN(C(=O)OC(C)(C)C)C4)cc2)cc1
InChIInChI=1S/C26H33NO2S/c1-18(2)20-8-6-19(7-9-20)16-30-23-12-10-21(11-13-23)26-14-22(26)15-27(17-26)24(28)29-25(3,4)5/h6-13,18,22H,14-17H2,1-5H3/t22-,26+/m0/s1
InChIKeyVISYGUJGBLALAH-BKMJKUGQSA-N
XLogP6.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 76565056
tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate
CID 146552213
tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 141279673
tert-butyl 1-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 71250613
1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166708569
tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate
CID 71508454
tert-butyl (1R,5R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86699315
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one
CID 94779815
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
tert-butyl (3R)-3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 156710383
1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135307100

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 90845679) is tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)c1ccc(CSc2ccc([C@]34C[C@H]3CN(C(=O)OC(C)(C)C)C4)cc2)cc1.
What is the InChIKey of tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is VISYGUJGBLALAH-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H33NO2S/c1-18(2)20-8-6-19(7-9-20)16-30-23-12-10-21(11-13-23)26-14-22(26)15-27(17-26)24(28)29-25(3,4)5/h6-13,18,22H,14-17H2,1-5H3/t22-,26+/m0/s1.
What are the key properties of tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 423.62 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 90845679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).