[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone

C18H23F2NO3 — CID 124888350

IUPAC[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone
SMILESCC(C)=CCOc1cccc(C(=O)N2CCC(F)(F)[C@H](CO)C2)c1
InChIInChI=1S/C18H23F2NO3/c1-13(2)6-9-24-16-5-3-4-14(10-16)17(23)21-8-7-18(19,20)15(11-21)12-22/h3-6,10,15,22H,7-9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyYJBVHVPJMFKFJK-HNNXBMFYSA-N
MW339.38 g/mol
LogP3.12
Rot. Bonds5

About [(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone

[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone (PubChem CID 124888350) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone
PubChem CID124888350
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Name[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone
SMILESCC(C)=CCOc1cccc(C(=O)N2CCC(F)(F)[C@H](CO)C2)c1
InChIInChI=1S/C18H23F2NO3/c1-13(2)6-9-24-16-5-3-4-14(10-16)17(23)21-8-7-18(19,20)15(11-21)12-22/h3-6,10,15,22H,7-9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyYJBVHVPJMFKFJK-HNNXBMFYSA-N
XLogP3.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid
CID 119178622
2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210824
(2S,4S)-4-methoxy-1-[3-(3-methylbut-2-enoxy)benzoyl]pyrrolidine-2-carboxamide
CID 128983851
N-methyl-3-(3-methylbut-2-enoxy)benzamide
CID 86992210
(4-methylpiperidin-1-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993266
2-[3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]phenoxy]acetamide
CID 72902558
(2,6-dimethylmorpholin-4-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993576
[3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 126818930
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
[(3R)-3-aminopyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 81469149
N-(4-hydroxycyclohexyl)-3-(3-methylbut-2-enoxy)benzamide
CID 111462854

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone?
The IUPAC name of [(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone (CID 124888350) is [(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone is CC(C)=CCOc1cccc(C(=O)N2CCC(F)(F)[C@H](CO)C2)c1.
What is the InChIKey of [(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone?
The InChIKey is YJBVHVPJMFKFJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-13(2)6-9-24-16-5-3-4-14(10-16)17(23)21-8-7-18(19,20)15(11-21)12-22/h3-6,10,15,22H,7-9,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone?
[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone has a molecular weight of 339.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone is sourced from PubChem (CID 124888350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).