[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate

C13H23NO3 — CID 6541326

IUPAC[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate
SMILESCOCC(=O)OC[C@@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C13H23NO3/c1-16-10-13(15)17-9-11-5-4-8-14-7-3-2-6-12(11)14/h11-12H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyHFNRVGNQFRTRRF-RYUDHWBXSA-N
MW241.33 g/mol
LogP1.44
Rot. Bonds4

About [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate

[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate (PubChem CID 6541326) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate.

Molecular Properties

Compound Name[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate
PubChem CID6541326
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate
SMILESCOCC(=O)OC[C@@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C13H23NO3/c1-16-10-13(15)17-9-11-5-4-8-14-7-3-2-6-12(11)14/h11-12H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyHFNRVGNQFRTRRF-RYUDHWBXSA-N
XLogP1.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate with MolForge

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Related Compounds

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl butanoate
CID 3718427
6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate
CID 11874133
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-chlorobutanoate
CID 6351734
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride
CID 52993527
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
CID 3517032
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate
CID 11873269
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate
CID 11911375
cis-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S,2R)-2-bromo-1-methylcyclopropane-1-carboxylate
CID 11875175
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate
CID 905125
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-benzamidoacetate
CID 673400
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (3R)-piperidine-3-carboxylate
CID 7707948
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate
CID 7061084

Frequently Asked Questions

What is the IUPAC name of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate?
The IUPAC name of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate (CID 6541326) is [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate.
What is the SMILES notation for [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate?
The canonical SMILES for [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate is COCC(=O)OC[C@@H]1CCCN2CCCC[C@@H]12.
What is the InChIKey of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate?
The InChIKey is HFNRVGNQFRTRRF-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H23NO3/c1-16-10-13(15)17-9-11-5-4-8-14-7-3-2-6-12(11)14/h11-12H,2-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate?
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate has a molecular weight of 241.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate is sourced from PubChem (CID 6541326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).