ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate

C28H30N2O4 — CID 102013692

IUPACethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H]2CN(Cc3ccccc3)c3cc(C)oc(=O)c3[C@@H]2N1C
InChIInChI=1S/C28H30N2O4/c1-4-33-28(32)26-23(20-13-9-6-10-14-20)21-17-30(16-19-11-7-5-8-12-19)22-15-18(2)34-27(31)24(22)25(21)29(26)3/h5-15,21,23,25-26H,4,16-17H2,1-3H3/t21-,23-,25+,26+/m0/s1
InChIKeyGTVUOIVVVBJQPE-AAOIWRJWSA-N
MW458.56 g/mol
LogP4.29
Rot. Bonds5

About ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate

ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate (PubChem CID 102013692) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate
PubChem CID102013692
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Nameethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H]2CN(Cc3ccccc3)c3cc(C)oc(=O)c3[C@@H]2N1C
InChIInChI=1S/C28H30N2O4/c1-4-33-28(32)26-23(20-13-9-6-10-14-20)21-17-30(16-19-11-7-5-8-12-19)22-15-18(2)34-27(31)24(22)25(21)29(26)3/h5-15,21,23,25-26H,4,16-17H2,1-3H3/t21-,23-,25+,26+/m0/s1
InChIKeyGTVUOIVVVBJQPE-AAOIWRJWSA-N
XLogP4.29
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate with MolForge

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Related Compounds

ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate
CID 134924965
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate
CID 132537026
ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162812263
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 56694859
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate
CID 10005724
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
CID 101118480
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate?
The IUPAC name of ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate (CID 102013692) is ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate.
What is the SMILES notation for ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate?
The canonical SMILES for ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate is CCOC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H]2CN(Cc3ccccc3)c3cc(C)oc(=O)c3[C@@H]2N1C.
What is the InChIKey of ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate?
The InChIKey is GTVUOIVVVBJQPE-AAOIWRJWSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-4-33-28(32)26-23(20-13-9-6-10-14-20)21-17-30(16-19-11-7-5-8-12-19)22-15-18(2)34-27(31)24(22)25(21)29(26)3/h5-15,21,23,25-26H,4,16-17H2,1-3H3/t21-,23-,25+,26+/m0/s1.
What are the key properties of ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate?
ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate is sourced from PubChem (CID 102013692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).