[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone

C18H25NO5S — CID 72855028

IUPAC[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone
SMILESC[C@@]1(O)CCN(C(=O)C2(c3ccc(S(C)(=O)=O)cc3)CCC2)C[C@@H]1O
InChIInChI=1S/C18H25NO5S/c1-17(22)10-11-19(12-15(17)20)16(21)18(8-3-9-18)13-4-6-14(7-5-13)25(2,23)24/h4-7,15,20,22H,3,8-12H2,1-2H3/t15-,17+/m0/s1
InChIKeyPSKAYUVIVPOOHN-DOTOQJQBSA-N
MW367.47 g/mol
LogP0.86
Rot. Bonds3

About [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone

[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone (PubChem CID 72855028) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone
PubChem CID72855028
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone
SMILESC[C@@]1(O)CCN(C(=O)C2(c3ccc(S(C)(=O)=O)cc3)CCC2)C[C@@H]1O
InChIInChI=1S/C18H25NO5S/c1-17(22)10-11-19(12-15(17)20)16(21)18(8-3-9-18)13-4-6-14(7-5-13)25(2,23)24/h4-7,15,20,22H,3,8-12H2,1-2H3/t15-,17+/m0/s1
InChIKeyPSKAYUVIVPOOHN-DOTOQJQBSA-N
XLogP0.86
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone?
The IUPAC name of [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone (CID 72855028) is [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone.
What is the SMILES notation for [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone?
The canonical SMILES for [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone is C[C@@]1(O)CCN(C(=O)C2(c3ccc(S(C)(=O)=O)cc3)CCC2)C[C@@H]1O.
What is the InChIKey of [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone?
The InChIKey is PSKAYUVIVPOOHN-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-17(22)10-11-19(12-15(17)20)16(21)18(8-3-9-18)13-4-6-14(7-5-13)25(2,23)24/h4-7,15,20,22H,3,8-12H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone?
[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone has a molecular weight of 367.47 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[1-(4-methylsulfonylphenyl)cyclobutyl]methanone is sourced from PubChem (CID 72855028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).