1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one

C15H20F2N2O3 — CID 56702000

IUPAC1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
SMILESO=C1N(Cc2cccc(F)c2F)CCCC1(O)CNCCO
InChIInChI=1S/C15H20F2N2O3/c16-12-4-1-3-11(13(12)17)9-19-7-2-5-15(22,14(19)21)10-18-6-8-20/h1,3-4,18,20,22H,2,5-10H2
InChIKeyDEKFJEDQCGOPHO-UHFFFAOYSA-N
MW314.33 g/mol
LogP0.40
Rot. Bonds6

About 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one

1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one (PubChem CID 56702000) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
PubChem CID56702000
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
SMILESO=C1N(Cc2cccc(F)c2F)CCCC1(O)CNCCO
InChIInChI=1S/C15H20F2N2O3/c16-12-4-1-3-11(13(12)17)9-19-7-2-5-15(22,14(19)21)10-18-6-8-20/h1,3-4,18,20,22H,2,5-10H2
InChIKeyDEKFJEDQCGOPHO-UHFFFAOYSA-N
XLogP0.40
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,3-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 45227864
methyl 2-[[(3R)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]acetate
CID 25449153
(3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 95228887
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[(6-methyl-2-pyridinyl)methylamino]methyl]piperidin-2-one
CID 45211466
(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[(1-phenylcyclopropyl)amino]methyl]piperidin-2-one
CID 42415145
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
CID 56706258
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]piperidin-2-one
CID 45209624
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one
CID 45204687
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one
CID 45245843
3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-(2-phenylethyl)piperidin-2-one
CID 56701415
(3R)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]piperidin-2-one
CID 42364334
4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one
CID 95200271

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one (CID 56702000) is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one is O=C1N(Cc2cccc(F)c2F)CCCC1(O)CNCCO.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one?
The InChIKey is DEKFJEDQCGOPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c16-12-4-1-3-11(13(12)17)9-19-7-2-5-15(22,14(19)21)10-18-6-8-20/h1,3-4,18,20,22H,2,5-10H2.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one?
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one has a molecular weight of 314.33 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one is sourced from PubChem (CID 56702000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).