[(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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Related Compounds

[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-fluoro-2-methylphenyl)methanone
CID 72870061
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone
CID 97120046
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 79029045
[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 72877584
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 107160093
4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
CID 72934601
1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-methylbut-2-en-1-one
CID 72865072
[3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 80667807
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
CID 81485611
5-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 72867263
[3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 80669234

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).