[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C21H21FN2O5 — CID 55942310

IUPAC[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCc1coc(-c2ccc(F)cc2)n1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C21H21FN2O5/c1-12(24-19(25)16-4-2-3-5-17(16)20(24)26)21(27)29-11-15-10-28-18(23-15)13-6-8-14(22)9-7-13/h6-10,12,16-17H,2-5,11H2,1H3/t12-,16?,17?/m0/s1
InChIKeyBUKNZCBSPRWMQJ-CDEQTRAXSA-N
MW400.41 g/mol
LogP3.09
Rot. Bonds5

About [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 55942310) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID55942310
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCc1coc(-c2ccc(F)cc2)n1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C21H21FN2O5/c1-12(24-19(25)16-4-2-3-5-17(16)20(24)26)21(27)29-11-15-10-28-18(23-15)13-6-8-14(22)9-7-13/h6-10,12,16-17H,2-5,11H2,1H3/t12-,16?,17?/m0/s1
InChIKeyBUKNZCBSPRWMQJ-CDEQTRAXSA-N
XLogP3.09
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 55942310) is [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is C[C@@H](C(=O)OCc1coc(-c2ccc(F)cc2)n1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is BUKNZCBSPRWMQJ-CDEQTRAXSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-12(24-19(25)16-4-2-3-5-17(16)20(24)26)21(27)29-11-15-10-28-18(23-15)13-6-8-14(22)9-7-13/h6-10,12,16-17H,2-5,11H2,1H3/t12-,16?,17?/m0/s1.
What are the key properties of [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 400.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 55942310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).