tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate

C14H18INO2 — CID 67006732

IUPACtert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(I)cc2C1
InChIInChI=1S/C14H18INO2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9H2,1-3H3
InChIKeyCQPIZUXOIVJXEH-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.58
Rot. Bonds

About tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 67006732) has the molecular formula C14H18INO2 and a molecular weight of 359.21 g/mol. Its IUPAC name is tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID67006732
Molecular FormulaC14H18INO2
Molecular Weight359.21 g/mol
Exact Mass359.04
IUPAC Nametert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(I)cc2C1
InChIInChI=1S/C14H18INO2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9H2,1-3H3
InChIKeyCQPIZUXOIVJXEH-UHFFFAOYSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142040478
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 7-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131866266
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 67006732) is tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(I)cc2C1.
What is the InChIKey of tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CQPIZUXOIVJXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 359.21 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 67006732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).