tert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate

C16H23NO3 — CID 59595894

IUPACtert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1CCc2cc(O)ccc2C1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)7-9-17-8-6-12-10-14(18)5-4-13(12)11-17/h4-5,10,18H,6-9,11H2,1-3H3
InChIKeyMBOYSUOWQSGRNC-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate

tert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate (PubChem CID 59595894) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
PubChem CID59595894
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1CCc2cc(O)ccc2C1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)7-9-17-8-6-12-10-14(18)5-4-13(12)11-17/h4-5,10,18H,6-9,11H2,1-3H3
InChIKeyMBOYSUOWQSGRNC-UHFFFAOYSA-N
XLogP2.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 59595930
tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate
CID 10492769
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582515
tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 82581606
tert-butyl (7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl) carbonate
CID 67634829
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582517
tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide
CID 161430493
tert-butyl 3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]propanoate
CID 66653072
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024556
tert-butyl N-[2-(6-hydroxy-2,3-dihydroindol-1-yl)ethyl]carbamate
CID 143796003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The IUPAC name of tert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate (CID 59595894) is tert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate is CC(C)(C)OC(=O)CCN1CCc2cc(O)ccc2C1.
What is the InChIKey of tert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The InChIKey is MBOYSUOWQSGRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)7-9-17-8-6-12-10-14(18)5-4-13(12)11-17/h4-5,10,18H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
tert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate has a molecular weight of 277.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate is sourced from PubChem (CID 59595894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).