tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H23NO2 — CID 149428557

IUPACtert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cccc2c1CCN(C(=O)OC(C)(C)C)C2C
InChIInChI=1S/C16H23NO2/c1-11-7-6-8-14-12(2)17(10-9-13(11)14)15(18)19-16(3,4)5/h6-8,12H,9-10H2,1-5H3
InChIKeyYUOZBJSRHHWHBN-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.85
Rot. Bonds

About tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 149428557) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID149428557
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cccc2c1CCN(C(=O)OC(C)(C)C)C2C
InChIInChI=1S/C16H23NO2/c1-11-7-6-8-14-12(2)17(10-9-13(11)14)15(18)19-16(3,4)5/h6-8,12H,9-10H2,1-5H3
InChIKeyYUOZBJSRHHWHBN-UHFFFAOYSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171086813
tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121278958
1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3,4,4-trimethyl-2-methylidenepentan-1-one;ethane
CID 171086787
tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 130430527
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51695333
tert-butyl (7R)-3,7-dimethyl-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 160722850
2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 156571981
tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 95757305
tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154953281
ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11120813
tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164531354

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 149428557) is tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1cccc2c1CCN(C(=O)OC(C)(C)C)C2C.
What is the InChIKey of tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YUOZBJSRHHWHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-7-6-8-14-12(2)17(10-9-13(11)14)15(18)19-16(3,4)5/h6-8,12H,9-10H2,1-5H3.
What are the key properties of tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 149428557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).