ethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate

C12H17NO2 — CID 68931585

IUPACethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1NCCC2=C1C=CCC2
InChIInChI=1S/C12H17NO2/c1-2-15-12(14)11-10-6-4-3-5-9(10)7-8-13-11/h4,6,11,13H,2-3,5,7-8H2,1H3
InChIKeyCZSLJXVGFQXARL-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.56
Rot. Bonds2

About ethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate

ethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate (PubChem CID 68931585) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate
PubChem CID68931585
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1NCCC2=C1C=CCC2
InChIInChI=1S/C12H17NO2/c1-2-15-12(14)11-10-6-4-3-5-9(10)7-8-13-11/h4,6,11,13H,2-3,5,7-8H2,1H3
InChIKeyCZSLJXVGFQXARL-UHFFFAOYSA-N
XLogP1.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate?
The IUPAC name of ethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate (CID 68931585) is ethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate?
The canonical SMILES for ethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate is CCOC(=O)C1NCCC2=C1C=CCC2.
What is the InChIKey of ethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate?
The InChIKey is CZSLJXVGFQXARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-15-12(14)11-10-6-4-3-5-9(10)7-8-13-11/h4,6,11,13H,2-3,5,7-8H2,1H3.
What are the key properties of ethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate?
ethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 68931585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).