2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C16H23NO3 — CID 115942211

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCC(C)(C)OCCOC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-9-8-19-15(18)14-10-12-6-4-5-7-13(12)11-17-14/h4-7,14,17H,8-11H2,1-3H3
InChIKeyYMJCYKRDCOWCJS-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.06
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 115942211) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID115942211
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCC(C)(C)OCCOC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-9-8-19-15(18)14-10-12-6-4-5-7-13(12)11-17-14/h4-7,14,17H,8-11H2,1-3H3
InChIKeyYMJCYKRDCOWCJS-UHFFFAOYSA-N
XLogP2.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate with MolForge

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Related Compounds

(3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 106666099
2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 106448104
heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895708
octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63540314
2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 13044270
chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 174797587
cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895732
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733
(2-fluorophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63933032
oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 62382907
1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4962026
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
CID 70089029

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 115942211) is 2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is CC(C)(C)OCCOC(=O)C1Cc2ccccc2CN1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is YMJCYKRDCOWCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)20-9-8-19-15(18)14-10-12-6-4-5-7-13(12)11-17-14/h4-7,14,17H,8-11H2,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 115942211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).