(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one

C18H24F2N2O2 — CID 42347625

IUPAC(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one
SMILESC=C(C)CN(C)C[C@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C18H24F2N2O2/c1-13(2)10-21(3)12-18(24)7-4-8-22(17(18)23)11-14-5-6-15(19)16(20)9-14/h5-6,9,24H,1,4,7-8,10-12H2,2-3H3/t18-/m1/s1
InChIKeyAEEHVLDWDUDUFK-GOSISDBHSA-N
MW338.40 g/mol
LogP2.33
Rot. Bonds6

About (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one

(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one (PubChem CID 42347625) has the molecular formula C18H24F2N2O2 and a molecular weight of 338.40 g/mol. Its IUPAC name is (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one
PubChem CID42347625
Molecular FormulaC18H24F2N2O2
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one
SMILESC=C(C)CN(C)C[C@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C18H24F2N2O2/c1-13(2)10-21(3)12-18(24)7-4-8-22(17(18)23)11-14-5-6-15(19)16(20)9-14/h5-6,9,24H,1,4,7-8,10-12H2,2-3H3/t18-/m1/s1
InChIKeyAEEHVLDWDUDUFK-GOSISDBHSA-N
XLogP2.33
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.33
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

(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one
CID 95222588
1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]piperidin-2-one
CID 45247476
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
CID 25294220
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one
CID 95227354
N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide
CID 95190755
3-[(benzylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 45212933
(3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 25378903
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one
CID 95216266
(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
(3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 42508110
(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 (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one?
The IUPAC name of (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one (CID 42347625) is (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one.
What is the SMILES notation for (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one?
The canonical SMILES for (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one is C=C(C)CN(C)C[C@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O.
What is the InChIKey of (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one?
The InChIKey is AEEHVLDWDUDUFK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H24F2N2O2/c1-13(2)10-21(3)12-18(24)7-4-8-22(17(18)23)11-14-5-6-15(19)16(20)9-14/h5-6,9,24H,1,4,7-8,10-12H2,2-3H3/t18-/m1/s1.
What are the key properties of (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one?
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one has a molecular weight of 338.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one is sourced from PubChem (CID 42347625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).