ethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate

C22H24N2O8 — CID 102121838

IUPACethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
SMILESCCOC(=O)[C@]12O[C@](C)([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N([C@@H](Cc1ccccc1)C(=O)OC)C2=O
InChIInChI=1S/C22H24N2O8/c1-5-31-20(29)22-15-14(16(25)23(3)17(15)26)21(2,32-22)24(19(22)28)13(18(27)30-4)11-12-9-7-6-8-10-12/h6-10,13-15H,5,11H2,1-4H3/t13-,14-,15+,21+,22-/m0/s1
InChIKeyHPPPYCIDJGJASS-BXYJZGPVSA-N
MW444.44 g/mol
LogP-0.11
Rot. Bonds6

About ethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate

ethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate (PubChem CID 102121838) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is ethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
PubChem CID102121838
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Nameethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
SMILESCCOC(=O)[C@]12O[C@](C)([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N([C@@H](Cc1ccccc1)C(=O)OC)C2=O
InChIInChI=1S/C22H24N2O8/c1-5-31-20(29)22-15-14(16(25)23(3)17(15)26)21(2,32-22)24(19(22)28)13(18(27)30-4)11-12-9-7-6-8-10-12/h6-10,13-15H,5,11H2,1-4H3/t13-,14-,15+,21+,22-/m0/s1
InChIKeyHPPPYCIDJGJASS-BXYJZGPVSA-N
XLogP-0.11
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(3-amino-2-oxo-4-phenylazetidin-1-yl)-3-phenylpropanoate
CID 20522477
4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate
CID 10719625
methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate
CID 177385052
methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate
CID 110193794
methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate
CID 15358912
dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate
CID 98545811
ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate
CID 101253204
diethyl (1R,9S,11R)-15-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-15-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13,13-dicarboxylate
CID 139254363
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl 2-(4,4-dibenzyl-5-oxoimidazol-1-yl)-3-phenylpropanoate
CID 177481762
diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 134230399
methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoate
CID 53316800

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate (CID 102121838) is ethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate is CCOC(=O)[C@]12O[C@](C)([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N([C@@H](Cc1ccccc1)C(=O)OC)C2=O.
What is the InChIKey of ethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate?
The InChIKey is HPPPYCIDJGJASS-BXYJZGPVSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-5-31-20(29)22-15-14(16(25)23(3)17(15)26)21(2,32-22)24(19(22)28)13(18(27)30-4)11-12-9-7-6-8-10-12/h6-10,13-15H,5,11H2,1-4H3/t13-,14-,15+,21+,22-/m0/s1.
What are the key properties of ethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate?
ethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate has a molecular weight of 444.44 g/mol, XLogP of -0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate is sourced from PubChem (CID 102121838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).