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

C11H16N2O6 — CID 54174189

IUPAC[(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)CN=C(N)[C@@H]1OC(C)=O
InChIInChI=1S/C11H16N2O6/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)/t8-,9-,10-/m1/s1
InChIKeyOXCBJTYIFROVCU-OPRDCNLKSA-N
MW272.26 g/mol
LogP-0.85
Rot. Bonds3

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

[(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate (PubChem CID 54174189) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate
PubChem CID54174189
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Name[(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)CN=C(N)[C@@H]1OC(C)=O
InChIInChI=1S/C11H16N2O6/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)/t8-,9-,10-/m1/s1
InChIKeyOXCBJTYIFROVCU-OPRDCNLKSA-N
XLogP-0.85
TPSA117.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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?
The IUPAC name of [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate (CID 54174189) is [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)CN=C(N)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate?
The InChIKey is OXCBJTYIFROVCU-OPRDCNLKSA-N. The full InChI is InChI=1S/C11H16N2O6/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)/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?
[(3R,4R,5S)-4,5-diacetyloxy-6-amino-2,3,4,5-tetrahydropyridin-3-yl] acetate has a molecular weight of 272.26 g/mol, XLogP of -0.85, 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 is sourced from PubChem (CID 54174189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).