(4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid

C13H15NO6 — CID 10912949

IUPAC(4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid
SMILESO=C(O)CCc1cc(O)c2n(c1=O)[C@H](C(=O)O)CCC2
InChIInChI=1S/C13H15NO6/c15-10-6-7(4-5-11(16)17)12(18)14-8(10)2-1-3-9(14)13(19)20/h6,9,15H,1-5H2,(H,16,17)(H,19,20)/t9-/m0/s1
InChIKeyUJJUUOQJYAUBKD-VIFPVBQESA-N
MW281.26 g/mol
LogP0.53
Rot. Bonds4

About (4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid

(4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid (PubChem CID 10912949) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid
PubChem CID10912949
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid
SMILESO=C(O)CCc1cc(O)c2n(c1=O)[C@H](C(=O)O)CCC2
InChIInChI=1S/C13H15NO6/c15-10-6-7(4-5-11(16)17)12(18)14-8(10)2-1-3-9(14)13(19)20/h6,9,15H,1-5H2,(H,16,17)(H,19,20)/t9-/m0/s1
InChIKeyUJJUUOQJYAUBKD-VIFPVBQESA-N
XLogP0.53
TPSA116.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid?
The IUPAC name of (4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid (CID 10912949) is (4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid.
What is the SMILES notation for (4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid?
The canonical SMILES for (4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid is O=C(O)CCc1cc(O)c2n(c1=O)[C@H](C(=O)O)CCC2.
What is the InChIKey of (4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid?
The InChIKey is UJJUUOQJYAUBKD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO6/c15-10-6-7(4-5-11(16)17)12(18)14-8(10)2-1-3-9(14)13(19)20/h6,9,15H,1-5H2,(H,16,17)(H,19,20)/t9-/m0/s1.
What are the key properties of (4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid?
(4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid is sourced from PubChem (CID 10912949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).