1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C19H20N2O5 — CID 55365853

IUPAC1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCC(C(=O)OCc1nc2ccccc2o1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H20N2O5/c1-11(21-17(22)12-6-2-3-7-13(12)18(21)23)19(24)25-10-16-20-14-8-4-5-9-15(14)26-16/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3
InChIKeyRRKIAWNZQWXBSE-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.43
Rot. Bonds4

About 1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 55365853) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID55365853
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCC(C(=O)OCc1nc2ccccc2o1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H20N2O5/c1-11(21-17(22)12-6-2-3-7-13(12)18(21)23)19(24)25-10-16-20-14-8-4-5-9-15(14)26-16/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3
InChIKeyRRKIAWNZQWXBSE-UHFFFAOYSA-N
XLogP2.43
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.43
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

naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846939
(4-bromophenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324052
[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
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847272
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55323948
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55928074
[3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324281
(2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55942122
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572716
2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324174
1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
CID 9449734
1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 9457179

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 55365853) is 1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is CC(C(=O)OCc1nc2ccccc2o1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is RRKIAWNZQWXBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-11(21-17(22)12-6-2-3-7-13(12)18(21)23)19(24)25-10-16-20-14-8-4-5-9-15(14)26-16/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 356.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 55365853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).