ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate

C14H23NO3 — CID 142505312

IUPACethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
SMILESCC.COC(=O)C12CCC(=O)C=C1CCN(C)C2
InChIInChI=1S/C12H17NO3.C2H6/c1-13-6-4-9-7-10(14)3-5-12(9,8-13)11(15)16-2;1-2/h7H,3-6,8H2,1-2H3;1-2H3
InChIKeyCBJUNJHJDIGIPA-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.80
Rot. Bonds1

About ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate

ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate (PubChem CID 142505312) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
PubChem CID142505312
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
SMILESCC.COC(=O)C12CCC(=O)C=C1CCN(C)C2
InChIInChI=1S/C12H17NO3.C2H6/c1-13-6-4-9-7-10(14)3-5-12(9,8-13)11(15)16-2;1-2/h7H,3-6,8H2,1-2H3;1-2H3
InChIKeyCBJUNJHJDIGIPA-UHFFFAOYSA-N
XLogP1.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (7Z,8aR)-7-(hydroxymethylidene)-2-methyl-6-oxo-1,3,4,8-tetrahydroisoquinoline-8a-carboxylate
CID 71202354
2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate
CID 134849443
dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride
CID 155893158
dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231
methyl (4aS)-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 134858721
(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid
CID 13094704
methyl 3-(2-methoxyethylamino)-1-methylpyrrolidine-3-carboxylate
CID 62977535
methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
CID 163746614
methyl 2-methyl-4-oxo-1-propan-2-ylcyclohex-2-ene-1-carboxylate
CID 131859536
dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate
CID 15827639
methyl 4,4-difluoro-1-methyl-3-(2,2,2-trifluoroethyl)piperidine-3-carboxylate
CID 84810677
methyl (1R,4aS)-1-hydroxy-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 51356790

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate?
The IUPAC name of ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate (CID 142505312) is ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate.
What is the SMILES notation for ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate?
The canonical SMILES for ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate is CC.COC(=O)C12CCC(=O)C=C1CCN(C)C2.
What is the InChIKey of ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate?
The InChIKey is CBJUNJHJDIGIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.C2H6/c1-13-6-4-9-7-10(14)3-5-12(9,8-13)11(15)16-2;1-2/h7H,3-6,8H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate?
ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate is sourced from PubChem (CID 142505312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).