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

C11H17ClN2O6 — CID 67552823

IUPAC[(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate;hydrochloride
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)CN=C(N)[C@@H]1OC(C)=O.Cl
InChIInChI=1S/C11H16N2O6.ClH/c1-5(14)17-8-4-13-11(12)10(19-7(3)16)9(8)18-6(2)15;/h8-10H,4H2,1-3H3,(H2,12,13);1H/t8-,9-,10-;/m1./s1
InChIKeyJXYVVLWHMBWSOR-RWDYHCJXSA-N
MW308.72 g/mol
LogP-0.43
Rot. Bonds3

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

[(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate;hydrochloride (PubChem CID 67552823) has the molecular formula C11H17ClN2O6 and a molecular weight of 308.72 g/mol. Its IUPAC name is [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate;hydrochloride
PubChem CID67552823
Molecular FormulaC11H17ClN2O6
Molecular Weight308.72 g/mol
Exact Mass308.08
IUPAC Name[(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate;hydrochloride
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)CN=C(N)[C@@H]1OC(C)=O.Cl
InChIInChI=1S/C11H16N2O6.ClH/c1-5(14)17-8-4-13-11(12)10(19-7(3)16)9(8)18-6(2)15;/h8-10H,4H2,1-3H3,(H2,12,13);1H/t8-,9-,10-;/m1./s1
InChIKeyJXYVVLWHMBWSOR-RWDYHCJXSA-N
XLogP-0.43
TPSA117.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate;hydrochloride with MolForge

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Related Compounds

Ethyl 2-[(6-amino-2,3,4,5-tetrahydropyridin-5-yl)oxy]acetate
CID 23378580
(6-Amino-2,3,4,5-tetrahydropyridin-5-yl) acetate
CID 54107831
[(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate
CID 54174189
[(7R,7aR)-4-amino-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate
CID 147629433
Ethyl 2-[(6-amino-2,3,4,5-tetrahydropyridin-5-yl)oxy]acetate;hydrochloride
CID 162325939
ethyl 2-[[(5R)-6-amino-2,3,4,5-tetrahydropyridin-5-yl]oxy]acetate
CID 97303071
ethyl 2-[[(5S)-6-amino-2,3,4,5-tetrahydropyridin-5-yl]oxy]acetate
CID 97303072

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate;hydrochloride?
The IUPAC name of [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate;hydrochloride (CID 67552823) is [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate;hydrochloride.
What is the SMILES notation for [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate;hydrochloride?
The canonical SMILES for [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate;hydrochloride is CC(=O)O[C@@H]1[C@H](OC(C)=O)CN=C(N)[C@@H]1OC(C)=O.Cl.
What is the InChIKey of [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate;hydrochloride?
The InChIKey is JXYVVLWHMBWSOR-RWDYHCJXSA-N. The full InChI is InChI=1S/C11H16N2O6.ClH/c1-5(14)17-8-4-13-11(12)10(19-7(3)16)9(8)18-6(2)15;/h8-10H,4H2,1-3H3,(H2,12,13);1H/t8-,9-,10-;/m1./s1.
What are the key properties of [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate;hydrochloride?
[(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate;hydrochloride has a molecular weight of 308.72 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate;hydrochloride is sourced from PubChem (CID 67552823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).