(3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

C16H16N2O5 — CID 98700383

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESCc1cc(COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)on1
InChIInChI=1S/C16H16N2O5/c1-8-4-11(23-17-8)7-22-12(19)6-18-15(20)13-9-2-3-10(5-9)14(13)16(18)21/h2-4,9-10,13-14H,5-7H2,1H3/t9-,10-,13+,14+/m0/s1
InChIKeyVZWXEPAPHBGNJX-DUBDDPSESA-N
MW316.31 g/mol
LogP0.83
Rot. Bonds4

About (3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

(3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (PubChem CID 98700383) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
PubChem CID98700383
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESCc1cc(COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)on1
InChIInChI=1S/C16H16N2O5/c1-8-4-11(23-17-8)7-22-12(19)6-18-15(20)13-9-2-3-10(5-9)14(13)16(18)21/h2-4,9-10,13-14H,5-7H2,1H3/t9-,10-,13+,14+/m0/s1
InChIKeyVZWXEPAPHBGNJX-DUBDDPSESA-N
XLogP0.83
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.83
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 (3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (CID 98700383) is (3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is Cc1cc(COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The InChIKey is VZWXEPAPHBGNJX-DUBDDPSESA-N. The full InChI is InChI=1S/C16H16N2O5/c1-8-4-11(23-17-8)7-22-12(19)6-18-15(20)13-9-2-3-10(5-9)14(13)16(18)21/h2-4,9-10,13-14H,5-7H2,1H3/t9-,10-,13+,14+/m0/s1.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
(3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate has a molecular weight of 316.31 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is sourced from PubChem (CID 98700383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).