ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate

C16H21NO2 — CID 7453181

IUPACethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate
SMILESCCOC(=O)[C@H](C)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C16H21NO2/c1-5-19-15(18)11(2)14-13-9-7-6-8-12(13)10-16(3,4)17-14/h6-9,11H,5,10H2,1-4H3/t11-/m1/s1
InChIKeyXCVWSOMTPIRYPM-LLVKDONJSA-N
MW259.35 g/mol
LogP3.01
Rot. Bonds3

About ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate

ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate (PubChem CID 7453181) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate
PubChem CID7453181
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate
SMILESCCOC(=O)[C@H](C)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C16H21NO2/c1-5-19-15(18)11(2)14-13-9-7-6-8-12(13)10-16(3,4)17-14/h6-9,11H,5,10H2,1-4H3/t11-/m1/s1
InChIKeyXCVWSOMTPIRYPM-LLVKDONJSA-N
XLogP3.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one
CID 22290602
(1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one
CID 7000503
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide
CID 91546533
3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide
CID 7319125
1,3,3-trimethyl-4H-isoquinoline;hydrochloride
CID 52995067
(2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 6947421
2-[2-(4-acetylphenyl)hydrazinyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
CID 90994480
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile
CID 7322704
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-(2-hydroxy-1,3-dihydroinden-2-yl)butanoate
CID 62393323
2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
CID 91239301
methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate
CID 7474764

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate?
The IUPAC name of ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate (CID 7453181) is ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate.
What is the SMILES notation for ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate?
The canonical SMILES for ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate is CCOC(=O)[C@H](C)C1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate?
The InChIKey is XCVWSOMTPIRYPM-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-19-15(18)11(2)14-13-9-7-6-8-12(13)10-16(3,4)17-14/h6-9,11H,5,10H2,1-4H3/t11-/m1/s1.
What are the key properties of ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate?
ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate has a molecular weight of 259.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate is sourced from PubChem (CID 7453181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).