[(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate

C9H17NO3 — CID 102445283

IUPAC[(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CN(C)CC[C@]1(C)O
InChIInChI=1S/C9H17NO3/c1-7(11)13-8-6-10(3)5-4-9(8,2)12/h8,12H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeySJKVHGKGGLYURA-IUCAKERBSA-N
MW187.24 g/mol
LogP0.00
Rot. Bonds1

About [(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate

[(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate (PubChem CID 102445283) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is [(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate
PubChem CID102445283
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name[(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CN(C)CC[C@]1(C)O
InChIInChI=1S/C9H17NO3/c1-7(11)13-8-6-10(3)5-4-9(8,2)12/h8,12H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeySJKVHGKGGLYURA-IUCAKERBSA-N
XLogP0.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride
CID 20574111
(1,4-dimethylpiperazin-2-yl) acetate
CID 175039097
3-(1-hydroxyethyl)-1,4-dimethylpiperidin-4-ol
CID 130123561
(1,3-dimethylpiperidin-4-yl) acetate
CID 20696711
(1,2,2-trimethylpiperidin-4-yl) acetate
CID 163597402
(3R,4R)-3-methoxy-1-methyl-4-phenylpiperidin-4-ol
CID 71056439
[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate
CID 10945854
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate
CID 15375852
8-methyl-1,4-dioxa-8-azaspiro[4.5]decane-6-carboxylic acid
CID 83819350
tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 155742097

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate?
The IUPAC name of [(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate (CID 102445283) is [(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate?
The canonical SMILES for [(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate is CC(=O)O[C@H]1CN(C)CC[C@]1(C)O.
What is the InChIKey of [(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate?
The InChIKey is SJKVHGKGGLYURA-IUCAKERBSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(11)13-8-6-10(3)5-4-9(8,2)12/h8,12H,4-6H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of [(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate?
[(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate has a molecular weight of 187.24 g/mol, XLogP of 0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate is sourced from PubChem (CID 102445283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).