methyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate

C11H15NO2 — CID 138858013

IUPACmethyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCC2CC=CC=C2C1
InChIInChI=1S/C11H15NO2/c1-14-11(13)12-7-6-9-4-2-3-5-10(9)8-12/h2-3,5,9H,4,6-8H2,1H3
InChIKeyVAVOZXZITHERHZ-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.96
Rot. Bonds

About methyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate

methyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate (PubChem CID 138858013) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is methyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate
PubChem CID138858013
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namemethyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCC2CC=CC=C2C1
InChIInChI=1S/C11H15NO2/c1-14-11(13)12-7-6-9-4-2-3-5-10(9)8-12/h2-3,5,9H,4,6-8H2,1H3
InChIKeyVAVOZXZITHERHZ-UHFFFAOYSA-N
XLogP1.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate (CID 138858013) is methyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCC2CC=CC=C2C1.
What is the InChIKey of methyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VAVOZXZITHERHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-14-11(13)12-7-6-9-4-2-3-5-10(9)8-12/h2-3,5,9H,4,6-8H2,1H3.
What are the key properties of methyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate?
methyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138858013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).