methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate

C15H17NO4 — CID 10612437

IUPACmethyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate
SMILESCOC(=O)[C@H]1C2c3ccccc3CCN2C(=O)O[C@@H]1C
InChIInChI=1S/C15H17NO4/c1-9-12(14(17)19-2)13-11-6-4-3-5-10(11)7-8-16(13)15(18)20-9/h3-6,9,12-13H,7-8H2,1-2H3/t9-,12-,13?/m1/s1
InChIKeyLYICJXBWNREXQP-PDFXSYEUSA-N
MW275.30 g/mol
LogP1.91
Rot. Bonds1

About methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate

methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate (PubChem CID 10612437) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate
PubChem CID10612437
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate
SMILESCOC(=O)[C@H]1C2c3ccccc3CCN2C(=O)O[C@@H]1C
InChIInChI=1S/C15H17NO4/c1-9-12(14(17)19-2)13-11-6-4-3-5-10(11)7-8-16(13)15(18)20-9/h3-6,9,12-13H,7-8H2,1-2H3/t9-,12-,13?/m1/s1
InChIKeyLYICJXBWNREXQP-PDFXSYEUSA-N
XLogP1.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-hydroxy-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 14141086
dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
CID 56641039
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
1-methoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 141163382
methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
CID 15267626
dimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
CID 15505936
(8S,19R)-17-hydroxy-16-methoxy-9-oxa-11-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,14,16-hexaen-10-one
CID 155810326
methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 67806132
methyl (1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 102001294
(1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 45093566
dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 11186826
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate?
The IUPAC name of methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate (CID 10612437) is methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate.
What is the SMILES notation for methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate?
The canonical SMILES for methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate is COC(=O)[C@H]1C2c3ccccc3CCN2C(=O)O[C@@H]1C.
What is the InChIKey of methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate?
The InChIKey is LYICJXBWNREXQP-PDFXSYEUSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9-12(14(17)19-2)13-11-6-4-3-5-10(11)7-8-16(13)15(18)20-9/h3-6,9,12-13H,7-8H2,1-2H3/t9-,12-,13?/m1/s1.
What are the key properties of methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate?
methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 10612437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).