(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one

C19H29FN2O3 — CID 95230587

IUPAC(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCC[C@](O)(CN(C)CC(C)C)C2=O)c1
InChIInChI=1S/C19H29FN2O3/c1-14(2)11-21(3)13-19(24)8-5-9-22(18(19)23)12-15-10-16(25-4)6-7-17(15)20/h6-7,10,14,24H,5,8-9,11-13H2,1-4H3/t19-/m0/s1
InChIKeyDUODZWMGURZCFN-IBGZPJMESA-N
MW352.45 g/mol
LogP2.28
Rot. Bonds7

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

(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one (PubChem CID 95230587) has the molecular formula C19H29FN2O3 and a molecular weight of 352.45 g/mol. Its IUPAC name is (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one
PubChem CID95230587
Molecular FormulaC19H29FN2O3
Molecular Weight352.45 g/mol
Exact Mass352.22
IUPAC Name(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCC[C@](O)(CN(C)CC(C)C)C2=O)c1
InChIInChI=1S/C19H29FN2O3/c1-14(2)11-21(3)13-19(24)8-5-9-22(18(19)23)12-15-10-16(25-4)6-7-17(15)20/h6-7,10,14,24H,5,8-9,11-13H2,1-4H3/t19-/m0/s1
InChIKeyDUODZWMGURZCFN-IBGZPJMESA-N
XLogP2.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one with MolForge

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Related Compounds

1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(3-methylbutyl)amino]methyl]piperidin-2-one
CID 56760666
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one
CID 95217289
(3R)-3-[[benzyl(methyl)amino]methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95205000
2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl-methylamino]-N-methylacetamide
CID 95193525
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one
CID 56759576
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]piperidin-2-one
CID 95191384
2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide
CID 95227140
(3R)-3-[(3,3-difluoropiperidin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95204042
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
CID 56706258
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
CID 95213366
3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 56748993
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]piperidin-2-one;dihydrochloride
CID 154887095

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one?
The IUPAC name of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one (CID 95230587) is (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one?
The canonical SMILES for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one is COc1ccc(F)c(CN2CCC[C@](O)(CN(C)CC(C)C)C2=O)c1.
What is the InChIKey of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one?
The InChIKey is DUODZWMGURZCFN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H29FN2O3/c1-14(2)11-21(3)13-19(24)8-5-9-22(18(19)23)12-15-10-16(25-4)6-7-17(15)20/h6-7,10,14,24H,5,8-9,11-13H2,1-4H3/t19-/m0/s1.
What are the key properties of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one?
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one has a molecular weight of 352.45 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one is sourced from PubChem (CID 95230587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).