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

C19H21NO4 — CID 155500535

IUPAC[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
SMILESO=C(c1cccc(-c2ccc(O)cc2)c1)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C19H21NO4/c21-12-16-8-9-20(11-18(16)23)19(24)15-3-1-2-14(10-15)13-4-6-17(22)7-5-13/h1-7,10,16,18,21-23H,8-9,11-12H2/t16-,18-/m1/s1
InChIKeyFVVFUDHCEBNRKZ-SJLPKXTDSA-N
MW327.38 g/mol
LogP1.87
Rot. Bonds3

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

[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone (PubChem CID 155500535) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
PubChem CID155500535
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
SMILESO=C(c1cccc(-c2ccc(O)cc2)c1)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C19H21NO4/c21-12-16-8-9-20(11-18(16)23)19(24)15-3-1-2-14(10-15)13-4-6-17(22)7-5-13/h1-7,10,16,18,21-23H,8-9,11-12H2/t16-,18-/m1/s1
InChIKeyFVVFUDHCEBNRKZ-SJLPKXTDSA-N
XLogP1.87
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[3-(aminomethyl)phenyl]phenyl]-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 167820696
[3-(4-hydroxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 2428040
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 118795623
methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 155503093
(3-hydroxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110868609
[3-(4-hydroxyphenyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
CID 74246562
[4-(4-fluorophenyl)piperazin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 2106289
1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde
CID 146357901
[3-[4-(1-hydroxyethyl)phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 119068135
[3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 126441230
[4-(hydroxymethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 43133362
(4-methoxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110725293

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone (CID 155500535) is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone is O=C(c1cccc(-c2ccc(O)cc2)c1)N1CC[C@H](CO)[C@H](O)C1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone?
The InChIKey is FVVFUDHCEBNRKZ-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H21NO4/c21-12-16-8-9-20(11-18(16)23)19(24)15-3-1-2-14(10-15)13-4-6-17(22)7-5-13/h1-7,10,16,18,21-23H,8-9,11-12H2/t16-,18-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone?
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone has a molecular weight of 327.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone is sourced from PubChem (CID 155500535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).