3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile

C15H15FN2O2 — CID 125449544

IUPAC3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
SMILESCc1cc(F)ccc1N1CCC[C@@H](C(=O)CC#N)C1=O
InChIInChI=1S/C15H15FN2O2/c1-10-9-11(16)4-5-13(10)18-8-2-3-12(15(18)20)14(19)6-7-17/h4-5,9,12H,2-3,6,8H2,1H3/t12-/m0/s1
InChIKeyDAVADTFFLJMGON-LBPRGKRZSA-N
MW274.30 g/mol
LogP2.36
Rot. Bonds3

About 3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile

3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile (PubChem CID 125449544) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
PubChem CID125449544
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
SMILESCc1cc(F)ccc1N1CCC[C@@H](C(=O)CC#N)C1=O
InChIInChI=1S/C15H15FN2O2/c1-10-9-11(16)4-5-13(10)18-8-2-3-12(15(18)20)14(19)6-7-17/h4-5,9,12H,2-3,6,8H2,1H3/t12-/m0/s1
InChIKeyDAVADTFFLJMGON-LBPRGKRZSA-N
XLogP2.36
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.36
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-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449257
3-[(3R)-1-(2-chloro-3-fluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449953
3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449452
3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449567
3-[(3R)-1-(2,6-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125450346
(3S)-3-amino-1-(4-fluoro-2-methylphenyl)piperidin-2-one
CID 95240490
(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
CID 125450927
(3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one
CID 125450551
(3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one
CID 125449935
(3S)-1-(2-bromo-4-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one
CID 125450895
2-cyano-N-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl]acetamide
CID 86798243
1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one
CID 118740667

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile (CID 125449544) is 3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile is Cc1cc(F)ccc1N1CCC[C@@H](C(=O)CC#N)C1=O.
What is the InChIKey of 3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
The InChIKey is DAVADTFFLJMGON-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10-9-11(16)4-5-13(10)18-8-2-3-12(15(18)20)14(19)6-7-17/h4-5,9,12H,2-3,6,8H2,1H3/t12-/m0/s1.
What are the key properties of 3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile has a molecular weight of 274.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 125449544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).