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

C12H13NO3 — CID 155935312

IUPAC(3R,4S)-3-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESCC[C@H]1NC(=O)c2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C12H13NO3/c1-2-9-10(12(15)16)7-5-3-4-6-8(7)11(14)13-9/h3-6,9-10H,2H2,1H3,(H,13,14)(H,15,16)/t9-,10+/m1/s1
InChIKeyJEOMOCONIPSREK-ZJUUUORDSA-N
MW219.24 g/mol
LogP1.38
Rot. Bonds2

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

(3R,4S)-3-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid (PubChem CID 155935312) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (3R,4S)-3-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
PubChem CID155935312
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(3R,4S)-3-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESCC[C@H]1NC(=O)c2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C12H13NO3/c1-2-9-10(12(15)16)7-5-3-4-6-8(7)11(14)13-9/h3-6,9-10H,2H2,1H3,(H,13,14)(H,15,16)/t9-,10+/m1/s1
InChIKeyJEOMOCONIPSREK-ZJUUUORDSA-N
XLogP1.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid (CID 155935312) is (3R,4S)-3-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid is CC[C@H]1NC(=O)c2ccccc2[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-3-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The InChIKey is JEOMOCONIPSREK-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-9-10(12(15)16)7-5-3-4-6-8(7)11(14)13-9/h3-6,9-10H,2H2,1H3,(H,13,14)(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (3R,4S)-3-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
(3R,4S)-3-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 155935312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).