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

C22H22N2O6 — CID 92817363

IUPAC[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCOc1ccc(-c2cc(COC(=O)[C@H](C)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)on2)cc1
InChIInChI=1S/C22H22N2O6/c1-13(24-20(25)17-5-3-4-6-18(17)21(24)26)22(27)29-12-16-11-19(23-30-16)14-7-9-15(28-2)10-8-14/h3-4,7-11,13,17-18H,5-6,12H2,1-2H3/t13-,17-,18-/m0/s1
InChIKeyPBGYQHGMQZGJIO-KKXDTOCCSA-N
MW410.43 g/mol
LogP2.73
Rot. Bonds6

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

[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 92817363) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID92817363
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCOc1ccc(-c2cc(COC(=O)[C@H](C)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)on2)cc1
InChIInChI=1S/C22H22N2O6/c1-13(24-20(25)17-5-3-4-6-18(17)21(24)26)22(27)29-12-16-11-19(23-30-16)14-7-9-15(28-2)10-8-14/h3-4,7-11,13,17-18H,5-6,12H2,1-2H3/t13-,17-,18-/m0/s1
InChIKeyPBGYQHGMQZGJIO-KKXDTOCCSA-N
XLogP2.73
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl carbamate
CID 46892996
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572186
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845622
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845626
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 2091161
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 6590995
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845935
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 16580397
(3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98423947
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572331
(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
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide
CID 24598970

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 92817363) is [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is COc1ccc(-c2cc(COC(=O)[C@H](C)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)on2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is PBGYQHGMQZGJIO-KKXDTOCCSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-13(24-20(25)17-5-3-4-6-18(17)21(24)26)22(27)29-12-16-11-19(23-30-16)14-7-9-15(28-2)10-8-14/h3-4,7-11,13,17-18H,5-6,12H2,1-2H3/t13-,17-,18-/m0/s1.
What are the key properties of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 410.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 92817363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).