2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C16H23NO3 — CID 106448104

IUPAC2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCC(C)COCCOC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C16H23NO3/c1-12(2)11-19-7-8-20-16(18)15-9-13-5-3-4-6-14(13)10-17-15/h3-6,12,15,17H,7-11H2,1-2H3
InChIKeyHCBZZKFWMNXUOO-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.92
Rot. Bonds6

About 2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 106448104) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID106448104
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCC(C)COCCOC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C16H23NO3/c1-12(2)11-19-7-8-20-16(18)15-9-13-5-3-4-6-14(13)10-17-15/h3-6,12,15,17H,7-11H2,1-2H3
InChIKeyHCBZZKFWMNXUOO-UHFFFAOYSA-N
XLogP1.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 13044270
2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 115942211
heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895708
octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63540314
(3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 106666099
2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902806
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733
cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895732
chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 174797587
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
CID 70089029
N-(1-methoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24693482
(2-fluorophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63933032

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 106448104) is 2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is CC(C)COCCOC(=O)C1Cc2ccccc2CN1.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is HCBZZKFWMNXUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(2)11-19-7-8-20-16(18)15-9-13-5-3-4-6-14(13)10-17-15/h3-6,12,15,17H,7-11H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 106448104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).