dimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate

C15H17NO5 — CID 171976834

IUPACdimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1ON2CCc3ccccc3C2[C@@H]1C(=O)OC
InChIInChI=1S/C15H17NO5/c1-19-14(17)11-12-10-6-4-3-5-9(10)7-8-16(12)21-13(11)15(18)20-2/h3-6,11-13H,7-8H2,1-2H3/t11-,12?,13+/m0/s1
InChIKeyDVUFALDPTHZKIQ-IAMFDIQRSA-N
MW291.30 g/mol
LogP0.86
Rot. Bonds2

About dimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate

dimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate (PubChem CID 171976834) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is dimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate
PubChem CID171976834
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namedimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1ON2CCc3ccccc3C2[C@@H]1C(=O)OC
InChIInChI=1S/C15H17NO5/c1-19-14(17)11-12-10-6-4-3-5-9(10)7-8-16(12)21-13(11)15(18)20-2/h3-6,11-13H,7-8H2,1-2H3/t11-,12?,13+/m0/s1
InChIKeyDVUFALDPTHZKIQ-IAMFDIQRSA-N
XLogP0.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate with MolForge

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Related Compounds

ethyl 1-tert-butyl-2-oxo-6,10b-dihydro-5H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 13836658
dimethyl (2R,3S,3aS,4R,6S)-6-ethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate
CID 10761328
dimethyl (10bS)-2,6-dimethylidene-5,10b-dihydro-3H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 12155854
dimethyl (3S,4S,5R)-2-methyl-3-(4-methylphenyl)-1,2-oxazolidine-4,5-dicarboxylate
CID 91603229
tert-butyl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
CID 102497012
Dimethyl cis-2-methyl-3-p-tolylisoxazolidine-4,5-dicarboxylate
CID 139076309
tert-butyl (1R,2R,10bS)-2-hydroxy-1-(2-phenylethyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
CID 154718879
tert-butyl (1R,2R,10bS)-2-hydroxy-1-propyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
CID 154718880
tert-butyl (1R,2R,10bS)-2-hydroxy-1-prop-2-enyl-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
CID 154718881
propan-2-yl (1R,2R,10bS)-1-benzyl-2-hydroxy-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-2-carboxylate
CID 154718883
Diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate
CID 154723138
diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399830

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate (CID 171976834) is dimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate is COC(=O)[C@@H]1ON2CCc3ccccc3C2[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate?
The InChIKey is DVUFALDPTHZKIQ-IAMFDIQRSA-N. The full InChI is InChI=1S/C15H17NO5/c1-19-14(17)11-12-10-6-4-3-5-9(10)7-8-16(12)21-13(11)15(18)20-2/h3-6,11-13H,7-8H2,1-2H3/t11-,12?,13+/m0/s1.
What are the key properties of dimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate?
dimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate has a molecular weight of 291.30 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R)-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 171976834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).