[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone

C20H23NO3 — CID 56885604

IUPAC[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
SMILESCc1ccccc1-c1ccccc1C(=O)N1CC[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C20H23NO3/c1-14-6-2-3-7-16(14)17-8-4-5-9-18(17)20(24)21-11-10-15(13-22)19(23)12-21/h2-9,15,19,22-23H,10-13H2,1H3/t15-,19+/m1/s1
InChIKeyXWRDCSDQXVHPSQ-BEFAXECRSA-N
MW325.41 g/mol
LogP2.48
Rot. Bonds3

About [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone

[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone (PubChem CID 56885604) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
PubChem CID56885604
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
SMILESCc1ccccc1-c1ccccc1C(=O)N1CC[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C20H23NO3/c1-14-6-2-3-7-16(14)17-8-4-5-9-18(17)20(24)21-11-10-15(13-22)19(23)12-21/h2-9,15,19,22-23H,10-13H2,1H3/t15-,19+/m1/s1
InChIKeyXWRDCSDQXVHPSQ-BEFAXECRSA-N
XLogP2.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 155492853
[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 86284378
N-[2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-N-methylthiophene-2-carboxamide
CID 134701671
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 155492081
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone
CID 56887256
[3-(dimethylamino)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 110472052
methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 155503093
(2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56894129
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2,5,7-trimethylquinolin-4-yl)methanone
CID 56896209
[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 95782192
[3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 90650856
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-[(4-methylphenoxy)methyl]furan-3-yl]methanone
CID 56918960

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone (CID 56885604) is [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone is Cc1ccccc1-c1ccccc1C(=O)N1CC[C@H](CO)[C@@H](O)C1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone?
The InChIKey is XWRDCSDQXVHPSQ-BEFAXECRSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14-6-2-3-7-16(14)17-8-4-5-9-18(17)20(24)21-11-10-15(13-22)19(23)12-21/h2-9,15,19,22-23H,10-13H2,1H3/t15-,19+/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone?
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone has a molecular weight of 325.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone is sourced from PubChem (CID 56885604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).