methyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate

C13H17NO3 — CID 10681256

IUPACmethyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=C[C@H]2CC(C)=C(C)C[C@H]2C(=O)N1
InChIInChI=1S/C13H17NO3/c1-7-4-9-6-11(13(16)17-3)14-12(15)10(9)5-8(7)2/h6,9-10H,4-5H2,1-3H3,(H,14,15)/t9-,10-/m1/s1
InChIKeyDJGXSZLPDRVHGU-NXEZZACHSA-N
MW235.28 g/mol
LogP1.54
Rot. Bonds1

About methyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate

methyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate (PubChem CID 10681256) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate
PubChem CID10681256
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=C[C@H]2CC(C)=C(C)C[C@H]2C(=O)N1
InChIInChI=1S/C13H17NO3/c1-7-4-9-6-11(13(16)17-3)14-12(15)10(9)5-8(7)2/h6,9-10H,4-5H2,1-3H3,(H,14,15)/t9-,10-/m1/s1
InChIKeyDJGXSZLPDRVHGU-NXEZZACHSA-N
XLogP1.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate
CID 10586717
5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23039099
methyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate
CID 130019818
methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate
CID 10402013
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate
CID 44515190
methyl 3-methyl-5-oxocyclopentene-1-carboxylate
CID 90775722
N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
CID 101332360
methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate
CID 122583066
methyl 3-methoxy-5-oxocyclopentene-1-carboxylate
CID 54438994
methyl (4S)-2,4-dimethylcyclopentene-1-carboxylate
CID 58200009
methyl 9-methylspiro[4.5]deca-7,9-diene-10-carboxylate
CID 68723174

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate (CID 10681256) is methyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate is COC(=O)C1=C[C@H]2CC(C)=C(C)C[C@H]2C(=O)N1.
What is the InChIKey of methyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate?
The InChIKey is DJGXSZLPDRVHGU-NXEZZACHSA-N. The full InChI is InChI=1S/C13H17NO3/c1-7-4-9-6-11(13(16)17-3)14-12(15)10(9)5-8(7)2/h6,9-10H,4-5H2,1-3H3,(H,14,15)/t9-,10-/m1/s1.
What are the key properties of methyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate?
methyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,8aR)-6,7-dimethyl-1-oxo-4a,5,8,8a-tetrahydro-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 10681256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).