ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate

C15H15N3O5 — CID 56925303

IUPACethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2O[C@@H]2Cn2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C15H15N3O5/c1-2-22-13(19)11-12-10(23-12)8-16-14(20)17(15(21)18(11)16)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3/t10-,11-,12-/m1/s1
InChIKeyLXMPXLJLIVMNLF-IJLUTSLNSA-N
MW317.30 g/mol
LogP-0.31
Rot. Bonds3

About ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate

ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate (PubChem CID 56925303) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate
PubChem CID56925303
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Nameethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2O[C@@H]2Cn2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C15H15N3O5/c1-2-22-13(19)11-12-10(23-12)8-16-14(20)17(15(21)18(11)16)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3/t10-,11-,12-/m1/s1
InChIKeyLXMPXLJLIVMNLF-IJLUTSLNSA-N
XLogP-0.31
TPSA87.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate with MolForge

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Related Compounds

(2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione
CID 164683105
ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 138973973
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
ethyl 3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 89462859
ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 153306997
[(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate
CID 101145669
ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate
CID 138973688
(5R,6S)-6-[dimethyl(phenyl)silyl]-5-methyl-2-phenyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
CID 102472373
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800
2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 118241547
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate?
The IUPAC name of ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate (CID 56925303) is ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate is CCOC(=O)[C@H]1[C@@H]2O[C@@H]2Cn2c(=O)n(-c3ccccc3)c(=O)n21.
What is the InChIKey of ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate?
The InChIKey is LXMPXLJLIVMNLF-IJLUTSLNSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-2-22-13(19)11-12-10(23-12)8-16-14(20)17(15(21)18(11)16)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3/t10-,11-,12-/m1/s1.
What are the key properties of ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate?
ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate has a molecular weight of 317.30 g/mol, XLogP of -0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate is sourced from PubChem (CID 56925303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).