2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C14H19NO2 — CID 13044270

IUPAC2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCC(C)COC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C14H19NO2/c1-10(2)9-17-14(16)13-7-11-5-3-4-6-12(11)8-15-13/h3-6,10,13,15H,7-9H2,1-2H3
InChIKeyFHCCIHRPQXPEHP-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.90
Rot. Bonds3

About 2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 13044270) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID13044270
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCC(C)COC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C14H19NO2/c1-10(2)9-17-14(16)13-7-11-5-3-4-6-12(11)8-15-13/h3-6,10,13,15H,7-9H2,1-2H3
InChIKeyFHCCIHRPQXPEHP-UHFFFAOYSA-N
XLogP1.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 115942211
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
(3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 106666099
(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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 13044270) is 2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is CC(C)COC(=O)C1Cc2ccccc2CN1.
What is the InChIKey of 2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is FHCCIHRPQXPEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10(2)9-17-14(16)13-7-11-5-3-4-6-12(11)8-15-13/h3-6,10,13,15H,7-9H2,1-2H3.
What are the key properties of 2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 13044270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).