(5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C21H20N2O5 — CID 8846040

IUPAC(5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCc1ncc(-c2ccccc2)o1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C21H20N2O5/c1-13(23-19(24)15-9-5-6-10-16(15)20(23)25)21(26)27-12-18-22-11-17(28-18)14-7-3-2-4-8-14/h2-8,11,13,15-16H,9-10,12H2,1H3/t13-,15+,16+/m0/s1
InChIKeyRDXDEJQRXYSOEV-NUEKZKHPSA-N
MW380.40 g/mol
LogP2.72
Rot. Bonds5

About (5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

(5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 8846040) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID8846040
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCc1ncc(-c2ccccc2)o1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C21H20N2O5/c1-13(23-19(24)15-9-5-6-10-16(15)20(23)25)21(26)27-12-18-22-11-17(28-18)14-7-3-2-4-8-14/h2-8,11,13,15-16H,9-10,12H2,1H3/t13-,15+,16+/m0/s1
InChIKeyRDXDEJQRXYSOEV-NUEKZKHPSA-N
XLogP2.72
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 8846040) is (5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is C[C@@H](C(=O)OCc1ncc(-c2ccccc2)o1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is RDXDEJQRXYSOEV-NUEKZKHPSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13(23-19(24)15-9-5-6-10-16(15)20(23)25)21(26)27-12-18-22-11-17(28-18)14-7-3-2-4-8-14/h2-8,11,13,15-16H,9-10,12H2,1H3/t13-,15+,16+/m0/s1.
What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
(5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 380.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8846040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).