2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate

C16H21NO2 — CID 106202952

IUPAC2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
SMILESO=C(OCCC1CCC1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C16H21NO2/c18-16(19-9-7-12-2-1-3-12)14-5-4-13-6-8-17-11-15(13)10-14/h4-5,10,12,17H,1-3,6-9,11H2
InChIKeyDWMDTDIOCWOBNJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.68
Rot. Bonds4

About 2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate

2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate (PubChem CID 106202952) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate.

Molecular Properties

Compound Name2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
PubChem CID106202952
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
SMILESO=C(OCCC1CCC1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C16H21NO2/c18-16(19-9-7-12-2-1-3-12)14-5-4-13-6-8-17-11-15(13)10-14/h4-5,10,12,17H,1-3,6-9,11H2
InChIKeyDWMDTDIOCWOBNJ-UHFFFAOYSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
CID 9834541
1,2,3,4-Tetrahydro-Isoquinoline-7-Carboxylic Acid
CID 4178308
methyl 4-[[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propylamino]methyl]benzoate
CID 71462384
Methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
Methyl 2-(4-(1-acetamidoethyl)benzyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
CID 118940227
1,2,3,4-Tetrahydroisoquinoline-6-Carboxylic Acid
CID 21888155
1,2,3,4-Tetrahydroisoquinoline-7-carboxylic acid hydrochloride
CID 53420299
Piperidin-3-ylmethyl 2-phenylbenzoate
CID 57390894
Methyl 3-(piperidin-3-yl)benzoate
CID 12937924
Methyl 1,2,3,4-tetrahydroisoquinoline-6-carboxylate
CID 29947277
Methyl 1,2,3,4-tetrahydroisoquinoline-6-carboxylate hydrochloride
CID 42614607
Methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate hydrochloride
CID 44607839

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
The IUPAC name of 2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate (CID 106202952) is 2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate.
What is the SMILES notation for 2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
The canonical SMILES for 2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate is O=C(OCCC1CCC1)c1ccc2c(c1)CNCC2.
What is the InChIKey of 2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
The InChIKey is DWMDTDIOCWOBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(19-9-7-12-2-1-3-12)14-5-4-13-6-8-17-11-15(13)10-14/h4-5,10,12,17H,1-3,6-9,11H2.
What are the key properties of 2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate is sourced from PubChem (CID 106202952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).