2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C16H19NO3 — CID 103932735

IUPAC2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)CC2CCC2)Cc2ccccc21
InChIInChI=1S/C16H19NO3/c18-15(8-11-4-3-5-11)17-9-12-6-1-2-7-13(12)14(10-17)16(19)20/h1-2,6-7,11,14H,3-5,8-10H2,(H,19,20)
InChIKeyLTQDQYXWCYQWFW-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.39
Rot. Bonds3

About 2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 103932735) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID103932735
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)CC2CCC2)Cc2ccccc21
InChIInChI=1S/C16H19NO3/c18-15(8-11-4-3-5-11)17-9-12-6-1-2-7-13(12)14(10-17)16(19)20/h1-2,6-7,11,14H,3-5,8-10H2,(H,19,20)
InChIKeyLTQDQYXWCYQWFW-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 103932735) is 2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is O=C(O)C1CN(C(=O)CC2CCC2)Cc2ccccc21.
What is the InChIKey of 2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is LTQDQYXWCYQWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15(8-11-4-3-5-11)17-9-12-6-1-2-7-13(12)14(10-17)16(19)20/h1-2,6-7,11,14H,3-5,8-10H2,(H,19,20).
What are the key properties of 2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 103932735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).