[(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate

C14H21NO4 — CID 11219348

IUPAC[(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate
SMILESCC(=O)O[C@@H]1CN2CC=CC[C@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H21NO4/c1-9(16)17-11-8-15-7-5-4-6-10(15)12-13(11)19-14(2,3)18-12/h4-5,10-13H,6-8H2,1-3H3/t10-,11+,12-,13+/m0/s1
InChIKeyWKJWAMBOFKCDAR-QNWHQSFQSA-N
MW267.32 g/mol
LogP1.08
Rot. Bonds1

About [(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate

[(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate (PubChem CID 11219348) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is [(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate
PubChem CID11219348
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name[(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate
SMILESCC(=O)O[C@@H]1CN2CC=CC[C@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H21NO4/c1-9(16)17-11-8-15-7-5-4-6-10(15)12-13(11)19-14(2,3)18-12/h4-5,10-13H,6-8H2,1-3H3/t10-,11+,12-,13+/m0/s1
InChIKeyWKJWAMBOFKCDAR-QNWHQSFQSA-N
XLogP1.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate with MolForge

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Related Compounds

(3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine
CID 11427632
[(6R,7S,8S,8aR)-7,8-diacetyloxy-3,5,6,7,8,8a-hexahydroindolizin-6-yl] acetate
CID 164033119
(3aR,4R,10aS,10bS)-4-azido-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine
CID 11184271
[(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
CID 14430947
[(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
CID 14430971
[(1S,2R,4S,5R)-3,4-diacetyloxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
CID 101713231

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate?
The IUPAC name of [(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate (CID 11219348) is [(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate.
What is the SMILES notation for [(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate?
The canonical SMILES for [(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate is CC(=O)O[C@@H]1CN2CC=CC[C@H]2[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate?
The InChIKey is WKJWAMBOFKCDAR-QNWHQSFQSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9(16)17-11-8-15-7-5-4-6-10(15)12-13(11)19-14(2,3)18-12/h4-5,10-13H,6-8H2,1-3H3/t10-,11+,12-,13+/m0/s1.
What are the key properties of [(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate?
[(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate has a molecular weight of 267.32 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate is sourced from PubChem (CID 11219348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).