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

C14H17NO3 — CID 65260613

IUPAC2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C2CCOC2)Cc2ccccc21
InChIInChI=1S/C14H17NO3/c16-14(17)13-8-15(11-5-6-18-9-11)7-10-3-1-2-4-12(10)13/h1-4,11,13H,5-9H2,(H,16,17)
InChIKeyNYQKERDTEKHBSY-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.46
Rot. Bonds2

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

2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65260613) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65260613
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C2CCOC2)Cc2ccccc21
InChIInChI=1S/C14H17NO3/c16-14(17)13-8-15(11-5-6-18-9-11)7-10-3-1-2-4-12(10)13/h1-4,11,13H,5-9H2,(H,16,17)
InChIKeyNYQKERDTEKHBSY-UHFFFAOYSA-N
XLogP1.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260731
2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260873
2-(3-propan-2-ylcyclobutyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103565190
2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260874
2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260472
2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 105366203
2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 106664262
2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid
CID 130118823
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263251
2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103932735
2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263257

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65260613) is 2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is O=C(O)C1CN(C2CCOC2)Cc2ccccc21.
What is the InChIKey of 2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is NYQKERDTEKHBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-14(17)13-8-15(11-5-6-18-9-11)7-10-3-1-2-4-12(10)13/h1-4,11,13H,5-9H2,(H,16,17).
What are the key properties of 2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65260613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).