(3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H19NO4 — CID 104979068

IUPAC(3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC1CC(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)CO1
InChIInChI=1S/C16H19NO4/c1-10-6-13(9-21-10)15(18)17-8-12-5-3-2-4-11(12)7-14(17)16(19)20/h2-5,10,13-14H,6-9H2,1H3,(H,19,20)/t10?,13?,14-/m1/s1
InChIKeyLJCQFGVIRYANEL-UZANAETPSA-N
MW289.33 g/mol
LogP1.45
Rot. Bonds2

About (3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104979068) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104979068
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC1CC(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)CO1
InChIInChI=1S/C16H19NO4/c1-10-6-13(9-21-10)15(18)17-8-12-5-3-2-4-11(12)7-14(17)16(19)20/h2-5,10,13-14H,6-9H2,1H3,(H,19,20)/t10?,13?,14-/m1/s1
InChIKeyLJCQFGVIRYANEL-UZANAETPSA-N
XLogP1.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158579
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-[(2S)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057206
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104855601
(3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 129414568
2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122107356
(3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125149565
2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061926
(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895521
2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195841
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104979068) is (3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC1CC(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)CO1.
What is the InChIKey of (3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is LJCQFGVIRYANEL-UZANAETPSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-6-13(9-21-10)15(18)17-8-12-5-3-2-4-11(12)7-14(17)16(19)20/h2-5,10,13-14H,6-9H2,1H3,(H,19,20)/t10?,13?,14-/m1/s1.
What are the key properties of (3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104979068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).