ethyl 1,2,3,4,6,7-hexahydroisoquinoline-1-carboxylate

C12H17NO2 — CID 68931588

IUPACethyl 1,2,3,4,6,7-hexahydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1NCCC2=CCCC=C21
InChIInChI=1S/C12H17NO2/c1-2-15-12(14)11-10-6-4-3-5-9(10)7-8-13-11/h5-6,11,13H,2-4,7-8H2,1H3
InChIKeyUNPSQIIZEHYYAJ-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.56
Rot. Bonds2

About ethyl 1,2,3,4,6,7-hexahydroisoquinoline-1-carboxylate

ethyl 1,2,3,4,6,7-hexahydroisoquinoline-1-carboxylate (PubChem CID 68931588) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 1,2,3,4,6,7-hexahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,3,4,6,7-hexahydroisoquinoline-1-carboxylate
PubChem CID68931588
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 1,2,3,4,6,7-hexahydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1NCCC2=CCCC=C21
InChIInChI=1S/C12H17NO2/c1-2-15-12(14)11-10-6-4-3-5-9(10)7-8-13-11/h5-6,11,13H,2-4,7-8H2,1H3
InChIKeyUNPSQIIZEHYYAJ-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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Related Compounds

Ethyl 2-(cyclopenten-1-yl)-2-(propan-2-ylamino)acetate
CID 10932742
Ethyl 2-(cyclopenten-1-yl)-2-(propylamino)acetate
CID 10998314
Ethyl 1,2,3,4,5,6-hexahydroisoquinoline-1-carboxylate
CID 68931585
1,2,3,4,6,7-Hexahydroisoquinoline-1-carboxylic acid
CID 69150140
Ethyl 1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylate
CID 69772068
Methyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate
CID 70003499
ethyl (2R)-4-ethyl-1,2,3,6-tetrahydropyridine-2-carboxylate;hydrochloride
CID 70068385
Ethyl 1,2,3,4,5,6-hexahydrocyclopenta[e]indole-2-carboxylate
CID 70632410
(3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-methyl-3-[(2S)-2-methylbutyl]morpholin-2-one
CID 70952955
(3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one
CID 70953095
4-Ethyl-1,2,3,6-tetrahydropyridine-2(R,S)-carboxylic acid ethyl ester hydrochloride
CID 77769638
ethyl 3-propyl-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 89682615

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,3,4,6,7-hexahydroisoquinoline-1-carboxylate?
The IUPAC name of ethyl 1,2,3,4,6,7-hexahydroisoquinoline-1-carboxylate (CID 68931588) is ethyl 1,2,3,4,6,7-hexahydroisoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 1,2,3,4,6,7-hexahydroisoquinoline-1-carboxylate?
The canonical SMILES for ethyl 1,2,3,4,6,7-hexahydroisoquinoline-1-carboxylate is CCOC(=O)C1NCCC2=CCCC=C21.
What is the InChIKey of ethyl 1,2,3,4,6,7-hexahydroisoquinoline-1-carboxylate?
The InChIKey is UNPSQIIZEHYYAJ-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/h5-6,11,13H,2-4,7-8H2,1H3.
What are the key properties of ethyl 1,2,3,4,6,7-hexahydroisoquinoline-1-carboxylate?
ethyl 1,2,3,4,6,7-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 1,2,3,4,6,7-hexahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 68931588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).