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

C11H13NO2 — CID 86324756

IUPACmethyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOC(=O)[C@H]1NCCc2ccccc21
InChIInChI=1S/C11H13NO2/c1-14-11(13)10-9-5-3-2-4-8(9)6-7-12-10/h2-5,10,12H,6-7H2,1H3/t10-/m0/s1
InChIKeyXUDOBPOVDNLWQF-JTQLQIEISA-N
MW191.23 g/mol
LogP1.05
Rot. Bonds1

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

methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 86324756) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID86324756
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOC(=O)[C@H]1NCCc2ccccc21
InChIInChI=1S/C11H13NO2/c1-14-11(13)10-9-5-3-2-4-8(9)6-7-12-10/h2-5,10,12H,6-7H2,1H3/t10-/m0/s1
InChIKeyXUDOBPOVDNLWQF-JTQLQIEISA-N
XLogP1.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 141338899
methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 139840356
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 82579793
sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 122531352
1,2,3,4-tetrahydroisoquinoline-1-carboxamide;dihydrochloride
CID 173135216
(3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 54185238
methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 105477375
N-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 23333350
1-prop-1-en-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 79177948
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116561967

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 86324756) is methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is COC(=O)[C@H]1NCCc2ccccc21.
What is the InChIKey of methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is XUDOBPOVDNLWQF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO2/c1-14-11(13)10-9-5-3-2-4-8(9)6-7-12-10/h2-5,10,12H,6-7H2,1H3/t10-/m0/s1.
What are the key properties of methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 191.23 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 86324756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).