[(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate

C12H19NO4 — CID 10933640

IUPAC[(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
SMILESCC[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)N1
InChIInChI=1S/C12H19NO4/c1-4-10-5-6-12(17-9(3)15)11(13-10)7-16-8(2)14/h5-6,10-13H,4,7H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyWGAOMBGFBAZHTA-WOPDTQHZSA-N
MW241.29 g/mol
LogP0.79
Rot. Bonds4

About [(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate

[(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate (PubChem CID 10933640) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is [(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
PubChem CID10933640
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name[(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
SMILESCC[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)N1
InChIInChI=1S/C12H19NO4/c1-4-10-5-6-12(17-9(3)15)11(13-10)7-16-8(2)14/h5-6,10-13H,4,7H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyWGAOMBGFBAZHTA-WOPDTQHZSA-N
XLogP0.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,6S)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 11791340
[(2R,3S,6S)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 21592565
[(2R,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 21592566
[(3R)-1,2,3,6-tetrahydropyridin-3-yl] acetate
CID 134965840
[(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate
CID 10536548
[(1S,4R,5S)-5-[(2-amino-2-oxoethyl)amino]-4-methoxycyclopent-2-en-1-yl] acetate
CID 10633096
(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid
CID 58730192
(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine
CID 58730214
[(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate
CID 59889487
[(E,2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate
CID 90132723
(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine
CID 91415509
[3-(prop-2-enylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91806185

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate (CID 10933640) is [(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate is CC[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)N1.
What is the InChIKey of [(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate?
The InChIKey is WGAOMBGFBAZHTA-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-10-5-6-12(17-9(3)15)11(13-10)7-16-8(2)14/h5-6,10-13H,4,7H2,1-3H3/t10-,11+,12+/m1/s1.
What are the key properties of [(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate?
[(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate has a molecular weight of 241.29 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate is sourced from PubChem (CID 10933640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).