tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate

C17H21NO2 — CID 143070569

IUPACtert-butyl 3-(1-methylisoquinolin-6-yl)propanoate
SMILESCc1nccc2cc(CCC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C17H21NO2/c1-12-15-7-5-13(11-14(15)9-10-18-12)6-8-16(19)20-17(2,3)4/h5,7,9-11H,6,8H2,1-4H3
InChIKeyZITOATISQPCWGF-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate

tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate (PubChem CID 143070569) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(1-methylisoquinolin-6-yl)propanoate
PubChem CID143070569
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Nametert-butyl 3-(1-methylisoquinolin-6-yl)propanoate
SMILESCc1nccc2cc(CCC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C17H21NO2/c1-12-15-7-5-13(11-14(15)9-10-18-12)6-8-16(19)20-17(2,3)4/h5,7,9-11H,6,8H2,1-4H3
InChIKeyZITOATISQPCWGF-UHFFFAOYSA-N
XLogP3.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methylisoquinolin-6-yl)methanol
CID 117277021
tert-butyl 3-(3-amino-4-methylphenyl)propanoate
CID 146019725
tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154608024
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate
CID 58077318
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 156541512
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
[4-(1-aminoisoquinolin-6-yl)-2-methylbutan-2-yl] carbamate
CID 151804979
tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate
CID 22939540
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 164898756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate?
The IUPAC name of tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate (CID 143070569) is tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate?
The canonical SMILES for tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate is Cc1nccc2cc(CCC(=O)OC(C)(C)C)ccc12.
What is the InChIKey of tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate?
The InChIKey is ZITOATISQPCWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12-15-7-5-13(11-14(15)9-10-18-12)6-8-16(19)20-17(2,3)4/h5,7,9-11H,6,8H2,1-4H3.
What are the key properties of tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate?
tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate has a molecular weight of 271.36 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate is sourced from PubChem (CID 143070569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).