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

C18H25NO4S — CID 72927339

IUPAC[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC[C@@]1(O)C1CCC1
InChIInChI=1S/C18H25NO4S/c1-13-12-19(11-10-18(13,21)15-4-3-5-15)17(20)14-6-8-16(9-7-14)24(2,22)23/h6-9,13,15,21H,3-5,10-12H2,1-2H3/t13-,18+/m1/s1
InChIKeyGRFUDNMTFNMTMU-ACJLOTCBSA-N
MW351.47 g/mol
LogP2.10
Rot. Bonds3

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

[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 72927339) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is [(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID72927339
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC[C@@]1(O)C1CCC1
InChIInChI=1S/C18H25NO4S/c1-13-12-19(11-10-18(13,21)15-4-3-5-15)17(20)14-6-8-16(9-7-14)24(2,22)23/h6-9,13,15,21H,3-5,10-12H2,1-2H3/t13-,18+/m1/s1
InChIKeyGRFUDNMTFNMTMU-ACJLOTCBSA-N
XLogP2.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone (CID 72927339) is [(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone is C[C@@H]1CN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC[C@@]1(O)C1CCC1.
What is the InChIKey of [(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is GRFUDNMTFNMTMU-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-13-12-19(11-10-18(13,21)15-4-3-5-15)17(20)14-6-8-16(9-7-14)24(2,22)23/h6-9,13,15,21H,3-5,10-12H2,1-2H3/t13-,18+/m1/s1.
What are the key properties of [(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone?
[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 351.47 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 72927339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).