3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

C19H21FN2O6 — CID 135095916

IUPAC3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N3C[C@H]4C[C@H](O)[C@H](O)C[C@H]4C3)c2C(=O)O)ccc1F
InChIInChI=1S/C19H21FN2O6/c1-27-15-6-9(2-3-12(15)20)17-16(19(25)26)18(21-28-17)22-7-10-4-13(23)14(24)5-11(10)8-22/h2-3,6,10-11,13-14,23-24H,4-5,7-8H2,1H3,(H,25,26)/t10-,11+,13+,14-
InChIKeyBKUJFNNEQMPVTI-VWUVDNNOSA-N
MW392.38 g/mol
LogP1.76
Rot. Bonds4

About 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 135095916) has the molecular formula C19H21FN2O6 and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID135095916
Molecular FormulaC19H21FN2O6
Molecular Weight392.38 g/mol
Exact Mass392.14
IUPAC Name3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N3C[C@H]4C[C@H](O)[C@H](O)C[C@H]4C3)c2C(=O)O)ccc1F
InChIInChI=1S/C19H21FN2O6/c1-27-15-6-9(2-3-12(15)20)17-16(19(25)26)18(21-28-17)22-7-10-4-13(23)14(24)5-11(10)8-22/h2-3,6,10-11,13-14,23-24H,4-5,7-8H2,1H3,(H,25,26)/t10-,11+,13+,14-
InChIKeyBKUJFNNEQMPVTI-VWUVDNNOSA-N
XLogP1.76
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (CID 135095916) is 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is COc1cc(-c2onc(N3C[C@H]4C[C@H](O)[C@H](O)C[C@H]4C3)c2C(=O)O)ccc1F.
What is the InChIKey of 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is BKUJFNNEQMPVTI-VWUVDNNOSA-N. The full InChI is InChI=1S/C19H21FN2O6/c1-27-15-6-9(2-3-12(15)20)17-16(19(25)26)18(21-28-17)22-7-10-4-13(23)14(24)5-11(10)8-22/h2-3,6,10-11,13-14,23-24H,4-5,7-8H2,1H3,(H,25,26)/t10-,11+,13+,14-.
What are the key properties of 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 392.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 135095916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).