3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile

C14H12F2N2O2 — CID 125449452

IUPAC3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)[C@@H]1CCCN(c2cccc(F)c2F)C1=O
InChIInChI=1S/C14H12F2N2O2/c15-10-4-1-5-11(13(10)16)18-8-2-3-9(14(18)20)12(19)6-7-17/h1,4-5,9H,2-3,6,8H2/t9-/m0/s1
InChIKeyBZEFHWCIDZTIHL-VIFPVBQESA-N
MW278.26 g/mol
LogP2.19
Rot. Bonds3

About 3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile

3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile (PubChem CID 125449452) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
PubChem CID125449452
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)[C@@H]1CCCN(c2cccc(F)c2F)C1=O
InChIInChI=1S/C14H12F2N2O2/c15-10-4-1-5-11(13(10)16)18-8-2-3-9(14(18)20)12(19)6-7-17/h1,4-5,9H,2-3,6,8H2/t9-/m0/s1
InChIKeyBZEFHWCIDZTIHL-VIFPVBQESA-N
XLogP2.19
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-1-(2-chloro-3-fluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449953
3-[(3R)-1-(2,6-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125450346
3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449544
(3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one
CID 125449935
3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449257
3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449567
(3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one
CID 125450755
(3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one
CID 125450220
(3S)-1-(2-chloro-3-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one
CID 125450772
(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
CID 125449248
2-cyano-N-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl]acetamide
CID 86798243
2-(2,3-difluorophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944835

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile (CID 125449452) is 3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile is N#CCC(=O)[C@@H]1CCCN(c2cccc(F)c2F)C1=O.
What is the InChIKey of 3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
The InChIKey is BZEFHWCIDZTIHL-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12F2N2O2/c15-10-4-1-5-11(13(10)16)18-8-2-3-9(14(18)20)12(19)6-7-17/h1,4-5,9H,2-3,6,8H2/t9-/m0/s1.
What are the key properties of 3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile has a molecular weight of 278.26 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 125449452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).