methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride

C11H14ClNO2 — CID 2760578

IUPACmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1.Cl
InChIInChI=1S/C11H13NO2.ClH/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10;/h2-5,10,12H,6-7H2,1H3;1H/t10-;/m0./s1
InChIKeyBUXCBOUGBHWQBE-PPHPATTJSA-N
MW227.69 g/mol
LogP1.30
Rot. Bonds1

About methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride

methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride (PubChem CID 2760578) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
PubChem CID2760578
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Namemethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1.Cl
InChIInChI=1S/C11H13NO2.ClH/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10;/h2-5,10,12H,6-7H2,1H3;1H/t10-;/m0./s1
InChIKeyBUXCBOUGBHWQBE-PPHPATTJSA-N
XLogP1.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride (CID 2760578) is methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride is COC(=O)[C@@H]1Cc2ccccc2CN1.Cl.
What is the InChIKey of methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
The InChIKey is BUXCBOUGBHWQBE-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13NO2.ClH/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10;/h2-5,10,12H,6-7H2,1H3;1H/t10-;/m0./s1.
What are the key properties of methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 227.69 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 2760578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).