methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C13H15NO3 — CID 101383894

IUPACmethyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1C(C)=O
InChIInChI=1S/C13H15NO3/c1-9(15)14-8-11-6-4-3-5-10(11)7-12(14)13(16)17-2/h3-6,12H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyRZLJEYFOZXBILP-LBPRGKRZSA-N
MW233.27 g/mol
LogP1.13
Rot. Bonds1

About methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 101383894) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID101383894
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1C(C)=O
InChIInChI=1S/C13H15NO3/c1-9(15)14-8-11-6-4-3-5-10(11)7-12(14)13(16)17-2/h3-6,12H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyRZLJEYFOZXBILP-LBPRGKRZSA-N
XLogP1.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824654
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide
CID 159632643
methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 7096935
methyl (3S)-2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70245446
2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4879151
methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70057574

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 101383894) is methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2CN1C(C)=O.
What is the InChIKey of methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is RZLJEYFOZXBILP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(15)14-8-11-6-4-3-5-10(11)7-12(14)13(16)17-2/h3-6,12H,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 101383894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).