[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C15H15IN2O6 — CID 98337775

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCc1cc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]42)[C@@H]3I)no1
InChIInChI=1S/C15H15IN2O6/c1-5-2-8(18-24-5)17-9(19)4-22-14(20)10-6-3-7-11(10)15(21)23-13(7)12(6)16/h2,6-7,10-13H,3-4H2,1H3,(H,17,18,19)/t6-,7-,10-,11+,12-,13+/m1/s1
InChIKeyKOOLQKCJSPDSIO-ZNOWBECESA-N
MW446.20 g/mol
LogP1.08
Rot. Bonds4

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 98337775) has the molecular formula C15H15IN2O6 and a molecular weight of 446.20 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID98337775
Molecular FormulaC15H15IN2O6
Molecular Weight446.20 g/mol
Exact Mass446.00
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCc1cc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]42)[C@@H]3I)no1
InChIInChI=1S/C15H15IN2O6/c1-5-2-8(18-24-5)17-9(19)4-22-14(20)10-6-3-7-11(10)15(21)23-13(7)12(6)16/h2,6-7,10-13H,3-4H2,1H3,(H,17,18,19)/t6-,7-,10-,11+,12-,13+/m1/s1
InChIKeyKOOLQKCJSPDSIO-ZNOWBECESA-N
XLogP1.08
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.20
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124715351
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932127
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871210
[2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 7263840
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3164244
[2-(4-methylanilino)-2-oxoethyl] (1S,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 98125701
cis-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1S,2R)-2-benzoylcyclohexane-1-carboxylate
CID 7263804
N-(5-methyl-1,2-oxazol-3-yl)-2-(2,4,6-trichlorophenoxy)acetamide
CID 7894277
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739818
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate
CID 5149355
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-anilino-5-oxopentanoate
CID 17259133
ethyl 2-(1-hydroxy-2-iodobutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 129121513

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 98337775) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is Cc1cc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]42)[C@@H]3I)no1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is KOOLQKCJSPDSIO-ZNOWBECESA-N. The full InChI is InChI=1S/C15H15IN2O6/c1-5-2-8(18-24-5)17-9(19)4-22-14(20)10-6-3-7-11(10)15(21)23-13(7)12(6)16/h2,6-7,10-13H,3-4H2,1H3,(H,17,18,19)/t6-,7-,10-,11+,12-,13+/m1/s1.
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 446.20 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 98337775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).