[(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate

C14H25FN2O2 — CID 168903053

IUPAC[(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate
SMILESCC(=O)O[C@H]1CCN(CC2CCN(C)CC2)C[C@H]1F
InChIInChI=1S/C14H25FN2O2/c1-11(18)19-14-5-8-17(10-13(14)15)9-12-3-6-16(2)7-4-12/h12-14H,3-10H2,1-2H3/t13-,14+/m1/s1
InChIKeySACSFYAKKDWYHL-KGLIPLIRSA-N
MW272.36 g/mol
LogP1.30
Rot. Bonds3

About [(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate

[(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate (PubChem CID 168903053) has the molecular formula C14H25FN2O2 and a molecular weight of 272.36 g/mol. Its IUPAC name is [(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate
PubChem CID168903053
Molecular FormulaC14H25FN2O2
Molecular Weight272.36 g/mol
Exact Mass272.19
IUPAC Name[(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate
SMILESCC(=O)O[C@H]1CCN(CC2CCN(C)CC2)C[C@H]1F
InChIInChI=1S/C14H25FN2O2/c1-11(18)19-14-5-8-17(10-13(14)15)9-12-3-6-16(2)7-4-12/h12-14H,3-10H2,1-2H3/t13-,14+/m1/s1
InChIKeySACSFYAKKDWYHL-KGLIPLIRSA-N
XLogP1.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;1-[4-[(4-ethoxy-3-fluoropiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 156707654
1-[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 165372738
(1,3-dimethylpiperidin-4-yl) acetate
CID 20696711
[3-[(1-methylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl] acetate
CID 176694999
1-[4-[2-(3-fluoro-4-methoxypiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
CID 156707378
ethane;1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-ol
CID 177318564
1-[(1-methylazetidin-3-yl)methyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 169319865
ethane;4-[(3-methoxypyrrolidin-1-yl)methyl]-1-methylpiperidine
CID 142390528
CID 59971181
CID 59971181
3-[[3-(cyclopropylmethyl)pyrrolidin-1-yl]methyl]-4-fluoro-1-methylpyrrolidine
CID 155181205
[(1S,2S)-2-fluorocyclohexyl] acetate
CID 45090703
(3S)-3-fluoro-1-[(1-methylazetidin-3-yl)methyl]pyrrolidine
CID 134177865

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate?
The IUPAC name of [(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate (CID 168903053) is [(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate.
What is the SMILES notation for [(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate?
The canonical SMILES for [(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate is CC(=O)O[C@H]1CCN(CC2CCN(C)CC2)C[C@H]1F.
What is the InChIKey of [(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate?
The InChIKey is SACSFYAKKDWYHL-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H25FN2O2/c1-11(18)19-14-5-8-17(10-13(14)15)9-12-3-6-16(2)7-4-12/h12-14H,3-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of [(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate?
[(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate has a molecular weight of 272.36 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl] acetate is sourced from PubChem (CID 168903053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).