methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C11H14N2O2 — CID 139840356

IUPACmethyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOC(=O)[C@H]1NCCc2ccc(N)cc21
InChIInChI=1S/C11H14N2O2/c1-15-11(14)10-9-6-8(12)3-2-7(9)4-5-13-10/h2-3,6,10,13H,4-5,12H2,1H3/t10-/m0/s1
InChIKeyXOJURYGNHZFLCB-JTQLQIEISA-N
MW206.24 g/mol
LogP0.63
Rot. Bonds1

About methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 139840356) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID139840356
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Namemethyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOC(=O)[C@H]1NCCc2ccc(N)cc21
InChIInChI=1S/C11H14N2O2/c1-15-11(14)10-9-6-8(12)3-2-7(9)4-5-13-10/h2-3,6,10,13H,4-5,12H2,1H3/t10-/m0/s1
InChIKeyXOJURYGNHZFLCB-JTQLQIEISA-N
XLogP0.63
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 130609338
(1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 130632963
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
methyl (7R)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-7-carboxylate
CID 124584496
(1R)-6-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 130673633
methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 82579797
methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 82579793
methyl (3R)-6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 99908919
methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 105477375
ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 13406909
1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 11287190
ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 10242614

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 139840356) is methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is COC(=O)[C@H]1NCCc2ccc(N)cc21.
What is the InChIKey of methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is XOJURYGNHZFLCB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2O2/c1-15-11(14)10-9-6-8(12)3-2-7(9)4-5-13-10/h2-3,6,10,13H,4-5,12H2,1H3/t10-/m0/s1.
What are the key properties of methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 139840356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).