[(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate

C13H17NO3 — CID 69045444

IUPAC[(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc2c(c1)C[C@@H](C)N(C)C2
InChIInChI=1S/C13H17NO3/c1-9-6-11-7-12(17-13(15)16-3)5-4-10(11)8-14(9)2/h4-5,7,9H,6,8H2,1-3H3/t9-/m1/s1
InChIKeyBOLGPORZZYPTPV-SECBINFHSA-N
MW235.28 g/mol
LogP2.21
Rot. Bonds1

About [(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate

[(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate (PubChem CID 69045444) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate.

Molecular Properties

Compound Name[(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate
PubChem CID69045444
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc2c(c1)C[C@@H](C)N(C)C2
InChIInChI=1S/C13H17NO3/c1-9-6-11-7-12(17-13(15)16-3)5-4-10(11)8-14(9)2/h4-5,7,9H,6,8H2,1-3H3/t9-/m1/s1
InChIKeyBOLGPORZZYPTPV-SECBINFHSA-N
XLogP2.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate?
The IUPAC name of [(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate (CID 69045444) is [(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate.
What is the SMILES notation for [(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate?
The canonical SMILES for [(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate is COC(=O)Oc1ccc2c(c1)C[C@@H](C)N(C)C2.
What is the InChIKey of [(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate?
The InChIKey is BOLGPORZZYPTPV-SECBINFHSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-6-11-7-12(17-13(15)16-3)5-4-10(11)8-14(9)2/h4-5,7,9H,6,8H2,1-3H3/t9-/m1/s1.
What are the key properties of [(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate?
[(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate has a molecular weight of 235.28 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate is sourced from PubChem (CID 69045444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).