(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one

C16H22F2N2O3 — CID 95222588

IUPAC(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one
SMILESCN(CCO)C[C@@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C16H22F2N2O3/c1-19(7-8-21)11-16(23)5-2-6-20(15(16)22)10-12-3-4-13(17)14(18)9-12/h3-4,9,21,23H,2,5-8,10-11H2,1H3/t16-/m0/s1
InChIKeyVBTYIUXMJYHSOR-INIZCTEOSA-N
MW328.36 g/mol
LogP0.74
Rot. Bonds6

About (3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one

(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one (PubChem CID 95222588) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is (3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one
PubChem CID95222588
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Name(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one
SMILESCN(CCO)C[C@@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C16H22F2N2O3/c1-19(7-8-21)11-16(23)5-2-6-20(15(16)22)10-12-3-4-13(17)14(18)9-12/h3-4,9,21,23H,2,5-8,10-11H2,1H3/t16-/m0/s1
InChIKeyVBTYIUXMJYHSOR-INIZCTEOSA-N
XLogP0.74
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(2-methylprop-2-enyl)amino]methyl]piperidin-2-one
CID 42347625
1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]piperidin-2-one
CID 45247476
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one
CID 95227354
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
CID 25294220
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
(3S)-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-phenylethyl)piperidin-2-one
CID 95227431
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one
CID 95217289
(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)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 42508110
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 42244126

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one?
The IUPAC name of (3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one (CID 95222588) is (3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one?
The canonical SMILES for (3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one is CN(CCO)C[C@@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O.
What is the InChIKey of (3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one?
The InChIKey is VBTYIUXMJYHSOR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-19(7-8-21)11-16(23)5-2-6-20(15(16)22)10-12-3-4-13(17)14(18)9-12/h3-4,9,21,23H,2,5-8,10-11H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one?
(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one has a molecular weight of 328.36 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one is sourced from PubChem (CID 95222588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).