tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H27NO3 — CID 89441798

IUPACtert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)=CCOc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H27NO3/c1-14(2)9-11-22-17-7-6-16-13-20(10-8-15(16)12-17)18(21)23-19(3,4)5/h6-7,9,12H,8,10-11,13H2,1-5H3
InChIKeyNVDFAEZBZHOFJQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.32
Rot. Bonds3

About tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 89441798) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID89441798
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nametert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)=CCOc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H27NO3/c1-14(2)9-11-22-17-7-6-16-13-20(10-8-15(16)12-17)18(21)23-19(3,4)5/h6-7,9,12H,8,10-11,13H2,1-5H3
InChIKeyNVDFAEZBZHOFJQ-UHFFFAOYSA-N
XLogP4.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158892244
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-[(E)-2-formyloxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135209352
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167431950
tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
CID 143733335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 89441798) is tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)=CCOc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NVDFAEZBZHOFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-14(2)9-11-22-17-7-6-16-13-20(10-8-15(16)12-17)18(21)23-19(3,4)5/h6-7,9,12H,8,10-11,13H2,1-5H3.
What are the key properties of tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 89441798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).