[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone

C14H19NO3 — CID 56887256

IUPAC[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone
SMILESCCc1ccccc1C(=O)N1CC[C@H](O)[C@@H](O)C1
InChIInChI=1S/C14H19NO3/c1-2-10-5-3-4-6-11(10)14(18)15-8-7-12(16)13(17)9-15/h3-6,12-13,16-17H,2,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyAXUFOQITYGTRCM-STQMWFEESA-N
MW249.31 g/mol
LogP0.82
Rot. Bonds2

About [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone

[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone (PubChem CID 56887256) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone
PubChem CID56887256
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone
SMILESCCc1ccccc1C(=O)N1CC[C@H](O)[C@@H](O)C1
InChIInChI=1S/C14H19NO3/c1-2-10-5-3-4-6-11(10)14(18)15-8-7-12(16)13(17)9-15/h3-6,12-13,16-17H,2,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyAXUFOQITYGTRCM-STQMWFEESA-N
XLogP0.82
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56915433
[2-(2-aminoethyl)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107217222
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-ethylphenyl)methanone
CID 115307122
[4-(2-chloroethoxy)piperidin-1-yl]-(2-ethylphenyl)methanone
CID 82701909
(2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
CID 84596796
(2-ethylphenyl)-[(4Z)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500832
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
[2-(2-aminoethyl)phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495362
2-[1-(2-ethylbenzoyl)azepan-4-yl]acetamide
CID 120963460
2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid
CID 107214692
4-[1-(2-ethylbenzoyl)piperidin-4-yl]-1H-pyridin-2-one
CID 138807182
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 133119917

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone?
The IUPAC name of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone (CID 56887256) is [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone?
The canonical SMILES for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone is CCc1ccccc1C(=O)N1CC[C@H](O)[C@@H](O)C1.
What is the InChIKey of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone?
The InChIKey is AXUFOQITYGTRCM-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-10-5-3-4-6-11(10)14(18)15-8-7-12(16)13(17)9-15/h3-6,12-13,16-17H,2,7-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone?
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone has a molecular weight of 249.31 g/mol, XLogP of 0.82, 2 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]-(2-ethylphenyl)methanone is sourced from PubChem (CID 56887256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).