methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate

C13H17NO2 — CID 51886799

IUPACmethyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
SMILESCOC(=O)[C@H](C)N1CCc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-10(13(15)16-2)14-8-7-11-5-3-4-6-12(11)9-14/h3-6,10H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyTXWIBOZDZCOFBL-JTQLQIEISA-N
MW219.28 g/mol
LogP1.61
Rot. Bonds2

About methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate

methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate (PubChem CID 51886799) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
PubChem CID51886799
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
SMILESCOC(=O)[C@H](C)N1CCc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-10(13(15)16-2)14-8-7-11-5-3-4-6-12(11)9-14/h3-6,10H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyTXWIBOZDZCOFBL-JTQLQIEISA-N
XLogP1.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 82582376
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 9248289
N-(2-amino-2-methylpropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 119628097
methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 112688849
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride
CID 119523145
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 9248409
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4786224
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 17449931
[(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 97100135
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46650271

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The IUPAC name of methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate (CID 51886799) is methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate is COC(=O)[C@H](C)N1CCc2ccccc2C1.
What is the InChIKey of methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The InChIKey is TXWIBOZDZCOFBL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(13(15)16-2)14-8-7-11-5-3-4-6-12(11)9-14/h3-6,10H,7-9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate has a molecular weight of 219.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate is sourced from PubChem (CID 51886799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).