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

C17H25NO2 — CID 84569944

IUPACtert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H25NO2/c1-12(2)14-7-6-13-8-9-18(11-15(13)10-14)16(19)20-17(3,4)5/h6-7,10,12H,8-9,11H2,1-5H3
InChIKeySDHIWORJAUGNBC-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.10
Rot. Bonds1

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

tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 84569944) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID84569944
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nametert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H25NO2/c1-12(2)14-7-6-13-8-9-18(11-15(13)10-14)16(19)20-17(3,4)5/h6-7,10,12H,8-9,11H2,1-5H3
InChIKeySDHIWORJAUGNBC-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
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
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
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-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107249287
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 84569944) is tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SDHIWORJAUGNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12(2)14-7-6-13-8-9-18(11-15(13)10-14)16(19)20-17(3,4)5/h6-7,10,12H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 84569944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).