[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone

C13H16FNO3 — CID 56893838

IUPAC[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CC[C@H](O)[C@@H](O)C2)ccc1F
InChIInChI=1S/C13H16FNO3/c1-8-6-9(2-3-10(8)14)13(18)15-5-4-11(16)12(17)7-15/h2-3,6,11-12,16-17H,4-5,7H2,1H3/t11-,12-/m0/s1
InChIKeyJWNWYKINHOZAGZ-RYUDHWBXSA-N
MW253.27 g/mol
LogP0.70
Rot. Bonds1

About [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone

[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone (PubChem CID 56893838) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
PubChem CID56893838
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CC[C@H](O)[C@@H](O)C2)ccc1F
InChIInChI=1S/C13H16FNO3/c1-8-6-9(2-3-10(8)14)13(18)15-5-4-11(16)12(17)7-15/h2-3,6,11-12,16-17H,4-5,7H2,1H3/t11-,12-/m0/s1
InChIKeyJWNWYKINHOZAGZ-RYUDHWBXSA-N
XLogP0.70
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11470407
4-Piperidinemethanol, 1-benzoyl-
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(2,3-Difluoro-5-methyl-phenyl)-morpholin-4-yl-methanone
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US10214537, Example 153
CID 132220333
(3-Hydroxy-1-piperidinyl)phenylmethanone
CID 14920287
4-(3,5-Dimethylbenzoyl)-2,6-dimethylmorpholine
CID 2961449
[3-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 24791376
N-(p-octylbenzoyl)-piperidin-4-ol
CID 72735810
(4-Dodecylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 72735811
1-Piperazineethanol, 4-(4-fluorobenzoyl)-, monohydrochloride
CID 3044057
N-ethyl-N-(2-hydroxyethyl)-3-methylbenzamide
CID 39241640

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone?
The IUPAC name of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone (CID 56893838) is [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone?
The canonical SMILES for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone is Cc1cc(C(=O)N2CC[C@H](O)[C@@H](O)C2)ccc1F.
What is the InChIKey of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone?
The InChIKey is JWNWYKINHOZAGZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8-6-9(2-3-10(8)14)13(18)15-5-4-11(16)12(17)7-15/h2-3,6,11-12,16-17H,4-5,7H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone?
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone has a molecular weight of 253.27 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 56893838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).