1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one

C16H23FN2O4 — CID 56706258

IUPAC1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCCC(O)(CNCCO)C2=O)c1
InChIInChI=1S/C16H23FN2O4/c1-23-13-3-4-14(17)12(9-13)10-19-7-2-5-16(22,15(19)21)11-18-6-8-20/h3-4,9,18,20,22H,2,5-8,10-11H2,1H3
InChIKeyUTEUGAVFCMVWHS-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.27
Rot. Bonds7

About 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one

1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one (PubChem CID 56706258) has the molecular formula C16H23FN2O4 and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
PubChem CID56706258
Molecular FormulaC16H23FN2O4
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Name1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCCC(O)(CNCCO)C2=O)c1
InChIInChI=1S/C16H23FN2O4/c1-23-13-3-4-14(17)12(9-13)10-19-7-2-5-16(22,15(19)21)11-18-6-8-20/h3-4,9,18,20,22H,2,5-8,10-11H2,1H3
InChIKeyUTEUGAVFCMVWHS-UHFFFAOYSA-N
XLogP0.27
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]piperidin-2-one;dihydrochloride
CID 154887095
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
CID 95213366
(3R)-3-(butylaminomethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95198141
3-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]propanamide
CID 95200120
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one
CID 56708991
3-[[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]propanamide
CID 95200121
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[[1-(hydroxymethyl)cyclobutyl]methylamino]methyl]piperidin-2-one
CID 56752510
3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 56748993
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-phenylethylamino)methyl]piperidin-2-one
CID 95553831
2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide
CID 95227140
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one
CID 56748883
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one
CID 95220202

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one?
The IUPAC name of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one (CID 56706258) is 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one.
What is the SMILES notation for 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one?
The canonical SMILES for 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one is COc1ccc(F)c(CN2CCCC(O)(CNCCO)C2=O)c1.
What is the InChIKey of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one?
The InChIKey is UTEUGAVFCMVWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4/c1-23-13-3-4-14(17)12(9-13)10-19-7-2-5-16(22,15(19)21)11-18-6-8-20/h3-4,9,18,20,22H,2,5-8,10-11H2,1H3.
What are the key properties of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one?
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one has a molecular weight of 326.37 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one is sourced from PubChem (CID 56706258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).