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

C17H22F2N2O2 — CID 45181479

IUPAC1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one
SMILESC=C(C)CNCC1(O)CCCN(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C17H22F2N2O2/c1-12(2)9-20-11-17(23)7-4-8-21(16(17)22)10-13-5-3-6-14(18)15(13)19/h3,5-6,20,23H,1,4,7-11H2,2H3
InChIKeyFDLDJJPHWOFONK-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.98
Rot. Bonds6

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

1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one (PubChem CID 45181479) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one
PubChem CID45181479
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one
SMILESC=C(C)CNCC1(O)CCCN(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C17H22F2N2O2/c1-12(2)9-20-11-17(23)7-4-8-21(16(17)22)10-13-5-3-6-14(18)15(13)19/h3,5-6,20,23H,1,4,7-11H2,2H3
InChIKeyFDLDJJPHWOFONK-UHFFFAOYSA-N
XLogP1.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one (CID 45181479) is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one is C=C(C)CNCC1(O)CCCN(Cc2cccc(F)c2F)C1=O.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one?
The InChIKey is FDLDJJPHWOFONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-12(2)9-20-11-17(23)7-4-8-21(16(17)22)10-13-5-3-6-14(18)15(13)19/h3,5-6,20,23H,1,4,7-11H2,2H3.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one?
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one has a molecular weight of 324.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one is sourced from PubChem (CID 45181479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).