methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate

C11H17NO3 — CID 90283116

IUPACmethyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2CCCC(=O)N2C1
InChIInChI=1S/C11H17NO3/c1-15-11(14)8-5-6-9-3-2-4-10(13)12(9)7-8/h8-9H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyWJEZWIXDERBKIF-DTWKUNHWSA-N
MW211.26 g/mol
LogP0.95
Rot. Bonds1

About methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate

methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate (PubChem CID 90283116) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate
PubChem CID90283116
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2CCCC(=O)N2C1
InChIInChI=1S/C11H17NO3/c1-15-11(14)8-5-6-9-3-2-4-10(13)12(9)7-8/h8-9H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyWJEZWIXDERBKIF-DTWKUNHWSA-N
XLogP0.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate with MolForge

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Related Compounds

(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid
CID 86727694
(6S,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid
CID 86727879
(6R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid
CID 129388955
1-cyclopentyl-6-oxopiperidine-3-carboxylic acid
CID 44827692
1-(4-acetylcyclohexyl)piperidin-2-one
CID 58664390
(3S)-1-cycloheptyl-N-(2-methoxy-2-methylpropyl)-6-oxopiperidine-3-carboxamide
CID 42286966
methyl 3-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-3-oxopropanoate
CID 46949921
methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate
CID 168982403
ethyl (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 94077568
1-cycloheptyl-N-(2-methylsulfanylethyl)-6-oxopiperidine-3-carboxamide
CID 45195665
methyl 4-oxocycloheptane-1-carboxylate
CID 11116477
methyl 1-methylsulfinylpiperidine-3-carboxylate
CID 130762657

Frequently Asked Questions

What is the IUPAC name of methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate?
The IUPAC name of methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate (CID 90283116) is methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate.
What is the SMILES notation for methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate?
The canonical SMILES for methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate is COC(=O)[C@H]1CC[C@H]2CCCC(=O)N2C1.
What is the InChIKey of methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate?
The InChIKey is WJEZWIXDERBKIF-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H17NO3/c1-15-11(14)8-5-6-9-3-2-4-10(13)12(9)7-8/h8-9H,2-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate?
methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate is sourced from PubChem (CID 90283116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).