tert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate

C18H25NO3 — CID 11220413

IUPACtert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C=Cc2ccccc2C1OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-17(2,3)21-15-14-10-8-7-9-13(14)11-12-19(15)16(20)22-18(4,5)6/h7-12,15H,1-6H3
InChIKeyRKFZTABXZXYIOJ-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.72
Rot. Bonds1

About tert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate

tert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate (PubChem CID 11220413) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate
PubChem CID11220413
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C=Cc2ccccc2C1OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-17(2,3)21-15-14-10-8-7-9-13(14)11-12-19(15)16(20)22-18(4,5)6/h7-12,15H,1-6H3
InChIKeyRKFZTABXZXYIOJ-UHFFFAOYSA-N
XLogP4.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate (CID 11220413) is tert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1C=Cc2ccccc2C1OC(C)(C)C.
What is the InChIKey of tert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate?
The InChIKey is RKFZTABXZXYIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-17(2,3)21-15-14-10-8-7-9-13(14)11-12-19(15)16(20)22-18(4,5)6/h7-12,15H,1-6H3.
What are the key properties of tert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate?
tert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2-methylpropan-2-yl)oxy]-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11220413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).