[(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate

C8H14N2O2 — CID 45091098

IUPAC[(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CN=C(N)C[C@H]1C
InChIInChI=1S/C8H14N2O2/c1-5-3-8(9)10-4-7(5)12-6(2)11/h5,7H,3-4H2,1-2H3,(H2,9,10)/t5-,7-/m1/s1
InChIKeyCJSOBKQRARYQRZ-IYSWYEEDSA-N
MW170.21 g/mol
LogP0.32
Rot. Bonds1

About [(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate

[(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate (PubChem CID 45091098) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate
PubChem CID45091098
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name[(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CN=C(N)C[C@H]1C
InChIInChI=1S/C8H14N2O2/c1-5-3-8(9)10-4-7(5)12-6(2)11/h5,7H,3-4H2,1-2H3,(H2,9,10)/t5-,7-/m1/s1
InChIKeyCJSOBKQRARYQRZ-IYSWYEEDSA-N
XLogP0.32
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(1S,4S)-4-fluoro-2-methylcyclopentyl] acetate
CID 126664181
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902
[(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate
CID 11528517
(2-methyl-4,5-dihydro-1,3-thiazol-5-yl) acetate
CID 138516558

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate?
The IUPAC name of [(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate (CID 45091098) is [(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate?
The canonical SMILES for [(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate is CC(=O)O[C@@H]1CN=C(N)C[C@H]1C.
What is the InChIKey of [(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate?
The InChIKey is CJSOBKQRARYQRZ-IYSWYEEDSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-5-3-8(9)10-4-7(5)12-6(2)11/h5,7H,3-4H2,1-2H3,(H2,9,10)/t5-,7-/m1/s1.
What are the key properties of [(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate?
[(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate has a molecular weight of 170.21 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-amino-4-methyl-2,3,4,5-tetrahydropyridin-3-yl] acetate is sourced from PubChem (CID 45091098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).