6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C13H18N2O4 — CID 22401305

IUPAC6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1CC2CC(c3cc(=O)[nH]o3)CCC2CN1
InChIInChI=1S/C13H18N2O4/c16-12-5-11(19-15-12)7-1-2-8-6-14-10(13(17)18)4-9(8)3-7/h5,7-10,14H,1-4,6H2,(H,15,16)(H,17,18)
InChIKeyKFALMJYDMBYKHU-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.91
Rot. Bonds2

About 6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 22401305) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID22401305
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1CC2CC(c3cc(=O)[nH]o3)CCC2CN1
InChIInChI=1S/C13H18N2O4/c16-12-5-11(19-15-12)7-1-2-8-6-14-10(13(17)18)4-9(8)3-7/h5,7-10,14H,1-4,6H2,(H,15,16)(H,17,18)
InChIKeyKFALMJYDMBYKHU-UHFFFAOYSA-N
XLogP0.91
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 22401305) is 6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is O=C(O)C1CC2CC(c3cc(=O)[nH]o3)CCC2CN1.
What is the InChIKey of 6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is KFALMJYDMBYKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c16-12-5-11(19-15-12)7-1-2-8-6-14-10(13(17)18)4-9(8)3-7/h5,7-10,14H,1-4,6H2,(H,15,16)(H,17,18).
What are the key properties of 6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-oxo-1,2-oxazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 22401305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).