(3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one

C12H15FN2O — CID 129481804

IUPAC(3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one
SMILESC[C@H]1CN(Cc2ccc(F)cn2)CCC1=O
InChIInChI=1S/C12H15FN2O/c1-9-7-15(5-4-12(9)16)8-11-3-2-10(13)6-14-11/h2-3,6,9H,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyAVNALQDOJCDHHY-VIFPVBQESA-N
MW222.26 g/mol
LogP1.63
Rot. Bonds2

About (3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one

(3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one (PubChem CID 129481804) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is (3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one.

Molecular Properties

Compound Name(3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one
PubChem CID129481804
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name(3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one
SMILESC[C@H]1CN(Cc2ccc(F)cn2)CCC1=O
InChIInChI=1S/C12H15FN2O/c1-9-7-15(5-4-12(9)16)8-11-3-2-10(13)6-14-11/h2-3,6,9H,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyAVNALQDOJCDHHY-VIFPVBQESA-N
XLogP1.63
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one
CID 126774479
(3R)-1-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperidin-4-one
CID 129348532
3-methyl-1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-one
CID 62995501
2-[(3-ethylazetidin-1-yl)methyl]-5-fluoropyridine
CID 177348339
1-benzyl-3-methylpiperidin-4-one
CID 560965
[(3S,4S)-1-[(5-fluoro-2-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]methanol
CID 126785786
3-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidin-4-one
CID 114500471
3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one
CID 114500242
[(2R)-1,4-bis[(5-fluoro-2-pyridinyl)methyl]piperazin-2-yl]methanol
CID 164637421
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one
CID 102855971
1-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3-methylpiperidin-4-one
CID 106373083
(3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95476993

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one?
The IUPAC name of (3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one (CID 129481804) is (3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one.
What is the SMILES notation for (3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one?
The canonical SMILES for (3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one is C[C@H]1CN(Cc2ccc(F)cn2)CCC1=O.
What is the InChIKey of (3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one?
The InChIKey is AVNALQDOJCDHHY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15FN2O/c1-9-7-15(5-4-12(9)16)8-11-3-2-10(13)6-14-11/h2-3,6,9H,4-5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one?
(3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one has a molecular weight of 222.26 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one is sourced from PubChem (CID 129481804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).