4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one

C17H21F2N3O3 — CID 95200271

IUPAC4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one
SMILESO=C1CN(C[C@@]2(O)CCCN(Cc3cccc(F)c3F)C2=O)CCN1
InChIInChI=1S/C17H21F2N3O3/c18-13-4-1-3-12(15(13)19)9-22-7-2-5-17(25,16(22)24)11-21-8-6-20-14(23)10-21/h1,3-4,25H,2,5-11H2,(H,20,23)/t17-/m0/s1
InChIKeyPROJVWUJHGCKFC-KRWDZBQOSA-N
MW353.37 g/mol
LogP0.25
Rot. Bonds4

About 4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one

4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one (PubChem CID 95200271) has the molecular formula C17H21F2N3O3 and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one
PubChem CID95200271
Molecular FormulaC17H21F2N3O3
Molecular Weight353.37 g/mol
Exact Mass353.16
IUPAC Name4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one
SMILESO=C1CN(C[C@@]2(O)CCCN(Cc3cccc(F)c3F)C2=O)CCN1
InChIInChI=1S/C17H21F2N3O3/c18-13-4-1-3-12(15(13)19)9-22-7-2-5-17(25,16(22)24)11-21-8-6-20-14(23)10-21/h1,3-4,25H,2,5-11H2,(H,20,23)/t17-/m0/s1
InChIKeyPROJVWUJHGCKFC-KRWDZBQOSA-N
XLogP0.25
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one
CID 56747319
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one
CID 45245843
4-[[(3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one
CID 95230937
(3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one
CID 42509603
4-[[(3R)-3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl]piperazin-2-one
CID 95218993
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
CID 56702000
4-[[3-hydroxy-2-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]piperazin-2-one
CID 56743121
1-[(2,3-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 45227864
(3R)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]piperidin-2-one
CID 42364334
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
(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[(1-phenylcyclopropyl)amino]methyl]piperidin-2-one
CID 42415145

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one (CID 95200271) is 4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one is O=C1CN(C[C@@]2(O)CCCN(Cc3cccc(F)c3F)C2=O)CCN1.
What is the InChIKey of 4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one?
The InChIKey is PROJVWUJHGCKFC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21F2N3O3/c18-13-4-1-3-12(15(13)19)9-22-7-2-5-17(25,16(22)24)11-21-8-6-20-14(23)10-21/h1,3-4,25H,2,5-11H2,(H,20,23)/t17-/m0/s1.
What are the key properties of 4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one?
4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one has a molecular weight of 353.37 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one is sourced from PubChem (CID 95200271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).