ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate

C19H21N3O5 — CID 11895679

IUPACethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
SMILESCCOC(=O)N1[C@@H]2C=C(C)[C@H]([C@H]3[C@@H](C)C(=O)N31)N(C(=O)c1ccccc1)O2
InChIInChI=1S/C19H21N3O5/c1-4-26-19(25)20-14-10-11(2)15(16-12(3)17(23)21(16)20)22(27-14)18(24)13-8-6-5-7-9-13/h5-10,12,14-16H,4H2,1-3H3/t12-,14+,15-,16-/m1/s1
InChIKeyOJTAKJORQOHLEH-SLBVQIDZSA-N
MW371.39 g/mol
LogP1.95
Rot. Bonds2

About ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate

ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate (PubChem CID 11895679) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
PubChem CID11895679
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Nameethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
SMILESCCOC(=O)N1[C@@H]2C=C(C)[C@H]([C@H]3[C@@H](C)C(=O)N31)N(C(=O)c1ccccc1)O2
InChIInChI=1S/C19H21N3O5/c1-4-26-19(25)20-14-10-11(2)15(16-12(3)17(23)21(16)20)22(27-14)18(24)13-8-6-5-7-9-13/h5-10,12,14-16H,4H2,1-3H3/t12-,14+,15-,16-/m1/s1
InChIKeyOJTAKJORQOHLEH-SLBVQIDZSA-N
XLogP1.95
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate with MolForge

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Related Compounds

ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
CID 100909437
ethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate
CID 13380026
ethyl 3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate
CID 5101595
2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
CID 129431400
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl (2S,3R,5R,6R)-3,5-dimethyl-4-oxo-2,6-diphenylpiperidine-1-carboxylate
CID 102317060
3,3-diethoxy-2-phenylprop-2-enoic acid
CID 129094256
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637
ethyl (2R,3R)-1-benzoyl-4-oxo-3-phenoxyazetidine-2-carboxylate
CID 101178655
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
ethyl (4S,5S)-3-benzoyl-2-ethoxy-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 70162812
ethyl (3R,4R)-8-benzoyl-3-hydroxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 118738486

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate?
The IUPAC name of ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate (CID 11895679) is ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate is CCOC(=O)N1[C@@H]2C=C(C)[C@H]([C@H]3[C@@H](C)C(=O)N31)N(C(=O)c1ccccc1)O2.
What is the InChIKey of ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate?
The InChIKey is OJTAKJORQOHLEH-SLBVQIDZSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-4-26-19(25)20-14-10-11(2)15(16-12(3)17(23)21(16)20)22(27-14)18(24)13-8-6-5-7-9-13/h5-10,12,14-16H,4H2,1-3H3/t12-,14+,15-,16-/m1/s1.
What are the key properties of ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate?
ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate is sourced from PubChem (CID 11895679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).