[(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate

C13H20N4O4 — CID 161200542

IUPAC[(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)[C@@H](N=[N+]=[N-])CN2CC[C@H](OC(C)=O)[C@H]12
InChIInChI=1S/C13H20N4O4/c1-7-10(15-16-14)6-17-5-4-11(20-8(2)18)12(17)13(7)21-9(3)19/h7,10-13H,4-6H2,1-3H3/t7-,10+,11+,12-,13+/m1/s1
InChIKeyUUXNWKLRLAEHKB-RECBEJSDSA-N
MW296.33 g/mol
LogP1.25
Rot. Bonds3

About [(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate

[(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (PubChem CID 161200542) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is [(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
PubChem CID161200542
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name[(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)[C@@H](N=[N+]=[N-])CN2CC[C@H](OC(C)=O)[C@H]12
InChIInChI=1S/C13H20N4O4/c1-7-10(15-16-14)6-17-5-4-11(20-8(2)18)12(17)13(7)21-9(3)19/h7,10-13H,4-6H2,1-3H3/t7-,10+,11+,12-,13+/m1/s1
InChIKeyUUXNWKLRLAEHKB-RECBEJSDSA-N
XLogP1.25
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate
CID 167589067
[(1S,4S,6S)-2-azido-6-hydroxy-4-methylcyclohexyl] acetate
CID 167266541
[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
[(2R,3R,5S,6R)-2-acetyloxy-5-azido-6-methyloxan-3-yl] acetate
CID 101123035
[(1R,8S,8aS)-8-amino-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
CID 162863042
[(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate
CID 177403737
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate
CID 11702173
(2-azido-4,5,6-trimethyloxan-3-yl) acetate
CID 121403642
[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate
CID 132937524
[(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate
CID 89412313
(1,3-dimethylpiperidin-4-yl) acetate
CID 20696711

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The IUPAC name of [(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (CID 161200542) is [(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate.
What is the SMILES notation for [(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The canonical SMILES for [(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is CC(=O)O[C@H]1[C@H](C)[C@@H](N=[N+]=[N-])CN2CC[C@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The InChIKey is UUXNWKLRLAEHKB-RECBEJSDSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-7-10(15-16-14)6-17-5-4-11(20-8(2)18)12(17)13(7)21-9(3)19/h7,10-13H,4-6H2,1-3H3/t7-,10+,11+,12-,13+/m1/s1.
What are the key properties of [(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
[(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate has a molecular weight of 296.33 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is sourced from PubChem (CID 161200542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).