(3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid

C13H15NO3 — CID 155935500

IUPAC(3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESCC(C)[C@H]1NC(=O)c2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C13H15NO3/c1-7(2)11-10(13(16)17)8-5-3-4-6-9(8)12(15)14-11/h3-7,10-11H,1-2H3,(H,14,15)(H,16,17)/t10-,11+/m0/s1
InChIKeyNOABBLWUEBPHGQ-WDEREUQCSA-N
MW233.27 g/mol
LogP1.62
Rot. Bonds2

About (3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid

(3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid (PubChem CID 155935500) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
PubChem CID155935500
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESCC(C)[C@H]1NC(=O)c2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C13H15NO3/c1-7(2)11-10(13(16)17)8-5-3-4-6-9(8)12(15)14-11/h3-7,10-11H,1-2H3,(H,14,15)(H,16,17)/t10-,11+/m0/s1
InChIKeyNOABBLWUEBPHGQ-WDEREUQCSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid (CID 155935500) is (3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid is CC(C)[C@H]1NC(=O)c2ccccc2[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The InChIKey is NOABBLWUEBPHGQ-WDEREUQCSA-N. The full InChI is InChI=1S/C13H15NO3/c1-7(2)11-10(13(16)17)8-5-3-4-6-9(8)12(15)14-11/h3-7,10-11H,1-2H3,(H,14,15)(H,16,17)/t10-,11+/m0/s1.
What are the key properties of (3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
(3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-oxo-3-propan-2-yl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 155935500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).