(3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

C17H22F2N2O2 — CID 25378903

IUPAC(3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(Cc2ccc(F)c(F)c2)CCC[C@]1(O)CNC1CCC1
InChIInChI=1S/C17H22F2N2O2/c18-14-6-5-12(9-15(14)19)10-21-8-2-7-17(23,16(21)22)11-20-13-3-1-4-13/h5-6,9,13,20,23H,1-4,7-8,10-11H2/t17-/m0/s1
InChIKeyBZJNHCADMFGRPU-KRWDZBQOSA-N
MW324.37 g/mol
LogP1.96
Rot. Bonds5

About (3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

(3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 25378903) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is (3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID25378903
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(Cc2ccc(F)c(F)c2)CCC[C@]1(O)CNC1CCC1
InChIInChI=1S/C17H22F2N2O2/c18-14-6-5-12(9-15(14)19)10-21-8-2-7-17(23,16(21)22)11-20-13-3-1-4-13/h5-6,9,13,20,23H,1-4,7-8,10-11H2/t17-/m0/s1
InChIKeyBZJNHCADMFGRPU-KRWDZBQOSA-N
XLogP1.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(cyclobutylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 26396288
(3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 42508110
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one
CID 95227354
3-[(benzylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 45212933
(3R)-3-[(cyclobutylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 26398177
(3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 25493488
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 42244126
3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 45236045
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
CID 25294220
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one
CID 95216266
N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide
CID 95190755
(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(1-methylpyrazol-4-yl)methylamino]methyl]piperidin-2-one
CID 42508145

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of (3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one (CID 25378903) is (3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for (3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for (3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one is O=C1N(Cc2ccc(F)c(F)c2)CCC[C@]1(O)CNC1CCC1.
What is the InChIKey of (3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is BZJNHCADMFGRPU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c18-14-6-5-12(9-15(14)19)10-21-8-2-7-17(23,16(21)22)11-20-13-3-1-4-13/h5-6,9,13,20,23H,1-4,7-8,10-11H2/t17-/m0/s1.
What are the key properties of (3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
(3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 324.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 25378903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).