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

C17H25FN2O3 — CID 95213366

IUPAC(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
SMILESCCCNC[C@@]1(O)CCCN(Cc2cc(OC)ccc2F)C1=O
InChIInChI=1S/C17H25FN2O3/c1-3-8-19-12-17(22)7-4-9-20(16(17)21)11-13-10-14(23-2)5-6-15(13)18/h5-6,10,19,22H,3-4,7-9,11-12H2,1-2H3/t17-/m0/s1
InChIKeyASTDHZBNYVDSLF-KRWDZBQOSA-N
MW324.40 g/mol
LogP1.69
Rot. Bonds7

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

(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one (PubChem CID 95213366) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
PubChem CID95213366
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
SMILESCCCNC[C@@]1(O)CCCN(Cc2cc(OC)ccc2F)C1=O
InChIInChI=1S/C17H25FN2O3/c1-3-8-19-12-17(22)7-4-9-20(16(17)21)11-13-10-14(23-2)5-6-15(13)18/h5-6,10,19,22H,3-4,7-9,11-12H2,1-2H3/t17-/m0/s1
InChIKeyASTDHZBNYVDSLF-KRWDZBQOSA-N
XLogP1.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(butylaminomethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95198141
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]piperidin-2-one;dihydrochloride
CID 154887095
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
CID 56706258
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
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
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[[1-(hydroxymethyl)cyclobutyl]methylamino]methyl]piperidin-2-one
CID 56752510
2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide
CID 95227140
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one
CID 95221796
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one
CID 56748883

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one?
The IUPAC name of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one (CID 95213366) is (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one.
What is the SMILES notation for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one?
The canonical SMILES for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one is CCCNC[C@@]1(O)CCCN(Cc2cc(OC)ccc2F)C1=O.
What is the InChIKey of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one?
The InChIKey is ASTDHZBNYVDSLF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-3-8-19-12-17(22)7-4-9-20(16(17)21)11-13-10-14(23-2)5-6-15(13)18/h5-6,10,19,22H,3-4,7-9,11-12H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one?
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one has a molecular weight of 324.40 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 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-(propylaminomethyl)piperidin-2-one is sourced from PubChem (CID 95213366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).