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

C14H19NO2 — CID 40804528

IUPACmethyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
SMILESCC[C@@H](C(=O)OC)N1CCc2ccccc2C1
InChIInChI=1S/C14H19NO2/c1-3-13(14(16)17-2)15-9-8-11-6-4-5-7-12(11)10-15/h4-7,13H,3,8-10H2,1-2H3/t13-/m0/s1
InChIKeyOEFIUZBISAAGCS-ZDUSSCGKSA-N
MW233.31 g/mol
LogP2.00
Rot. Bonds3

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

methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate (PubChem CID 40804528) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
PubChem CID40804528
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
SMILESCC[C@@H](C(=O)OC)N1CCc2ccccc2C1
InChIInChI=1S/C14H19NO2/c1-3-13(14(16)17-2)15-9-8-11-6-4-5-7-12(11)10-15/h4-7,13H,3,8-10H2,1-2H3/t13-/m0/s1
InChIKeyOEFIUZBISAAGCS-ZDUSSCGKSA-N
XLogP2.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 112688849
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate
CID 115666836
1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 82256537
methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate
CID 1266317
methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
CID 113246431
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
2-(1,3-dihydroisoindol-2-yl)butanoic acid
CID 60727432
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide
CID 63153096
methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
CID 51824958
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 9248289
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate?
The IUPAC name of methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate (CID 40804528) is methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate.
What is the SMILES notation for methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate?
The canonical SMILES for methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate is CC[C@@H](C(=O)OC)N1CCc2ccccc2C1.
What is the InChIKey of methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate?
The InChIKey is OEFIUZBISAAGCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-13(14(16)17-2)15-9-8-11-6-4-5-7-12(11)10-15/h4-7,13H,3,8-10H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate?
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate has a molecular weight of 233.31 g/mol, XLogP of 2.00, 3 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)butanoate is sourced from PubChem (CID 40804528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).