tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C17H23NO3S — CID 71739133

IUPACtert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCc1ccc([S@](=O)[C@@]23C[C@@H]2CCN3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO3S/c1-12-5-7-14(8-6-12)22(20)17-11-13(17)9-10-18(17)15(19)21-16(2,3)4/h5-8,13H,9-11H2,1-4H3/t13-,17-,22-/m0/s1
InChIKeyVNOPBKSEWIPEIK-SRMJIJMDSA-N
MW321.44 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 71739133) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID71739133
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Nametert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCc1ccc([S@](=O)[C@@]23C[C@@H]2CCN3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO3S/c1-12-5-7-14(8-6-12)22(20)17-11-13(17)9-10-18(17)15(19)21-16(2,3)4/h5-8,13H,9-11H2,1-4H3/t13-,17-,22-/m0/s1
InChIKeyVNOPBKSEWIPEIK-SRMJIJMDSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 71739133) is tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is Cc1ccc([S@](=O)[C@@]23C[C@@H]2CCN3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is VNOPBKSEWIPEIK-SRMJIJMDSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-5-7-14(8-6-12)22(20)17-11-13(17)9-10-18(17)15(19)21-16(2,3)4/h5-8,13H,9-11H2,1-4H3/t13-,17-,22-/m0/s1.
What are the key properties of tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 71739133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).