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

C21H22N2O5 — CID 51644899

IUPAC(2-phenyl-1,3-oxazol-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)OCc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H22N2O5/c24-18(10-11-23-20(25)16-8-4-5-9-17(16)21(23)26)27-12-15-13-28-19(22-15)14-6-2-1-3-7-14/h1-3,6-7,13,16-17H,4-5,8-12H2/t16-,17-/m0/s1
InChIKeyHETWYDIQDJUYQT-IRXDYDNUSA-N
MW382.42 g/mol
LogP2.95
Rot. Bonds6

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

(2-phenyl-1,3-oxazol-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 51644899) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2-phenyl-1,3-oxazol-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-oxazol-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID51644899
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(2-phenyl-1,3-oxazol-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)OCc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H22N2O5/c24-18(10-11-23-20(25)16-8-4-5-9-17(16)21(23)26)27-12-15-13-28-19(22-15)14-6-2-1-3-7-14/h1-3,6-7,13,16-17H,4-5,8-12H2/t16-,17-/m0/s1
InChIKeyHETWYDIQDJUYQT-IRXDYDNUSA-N
XLogP2.95
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635071
naphthalen-1-ylmethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635103
[2-oxo-2-(2-phenylanilino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 51518213
[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
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635561
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8577038
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8577036
(2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 31718301
[2-(benzylamino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635456
(2-phenyl-1,3-oxazol-4-yl)methyl 3-[(2-phenylacetyl)amino]propanoate
CID 55508930
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449171
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635407

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-oxazol-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of (2-phenyl-1,3-oxazol-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 51644899) is (2-phenyl-1,3-oxazol-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (2-phenyl-1,3-oxazol-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for (2-phenyl-1,3-oxazol-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)OCc1coc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-oxazol-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is HETWYDIQDJUYQT-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-18(10-11-23-20(25)16-8-4-5-9-17(16)21(23)26)27-12-15-13-28-19(22-15)14-6-2-1-3-7-14/h1-3,6-7,13,16-17H,4-5,8-12H2/t16-,17-/m0/s1.
What are the key properties of (2-phenyl-1,3-oxazol-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
(2-phenyl-1,3-oxazol-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 382.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-oxazol-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 51644899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).