(1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane

C11H21NO3S — CID 135086971

IUPAC(1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane
SMILESCO[C@@H]1CC[C@@]2(C)C1N2S(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-10(2,3)16(13,14)12-9-8(15-5)6-7-11(9,12)4/h8-9H,6-7H2,1-5H3/t8-,9?,11+,12?/m1/s1
InChIKeyPWUIGAHLHJTTBD-IMXWASOLSA-N
MW247.36 g/mol
LogP1.37
Rot. Bonds2

About (1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane

(1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane (PubChem CID 135086971) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is (1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane
PubChem CID135086971
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name(1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane
SMILESCO[C@@H]1CC[C@@]2(C)C1N2S(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-10(2,3)16(13,14)12-9-8(15-5)6-7-11(9,12)4/h8-9H,6-7H2,1-5H3/t8-,9?,11+,12?/m1/s1
InChIKeyPWUIGAHLHJTTBD-IMXWASOLSA-N
XLogP1.37
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 15946926
methyl 1-tert-butylsulfonylpiperidine-4-carboxylate
CID 62492505
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CID 103539183
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CID 139080103
7-ethylsulfonyl-3-methoxy-7-azaspiro[3.5]nonane
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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane (CID 135086971) is (1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane is CO[C@@H]1CC[C@@]2(C)C1N2S(=O)(=O)C(C)(C)C.
What is the InChIKey of (1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane?
The InChIKey is PWUIGAHLHJTTBD-IMXWASOLSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-10(2,3)16(13,14)12-9-8(15-5)6-7-11(9,12)4/h8-9H,6-7H2,1-5H3/t8-,9?,11+,12?/m1/s1.
What are the key properties of (1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane?
(1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane has a molecular weight of 247.36 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-6-tert-butylsulfonyl-4-methoxy-1-methyl-6-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 135086971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).