13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate

C18H28N2O7 — CID 177421869

IUPAC13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate
SMILESCOC(=O)[C@@H]1COC/C=C\CO[C@H]2C[C@@H](C(=O)N1)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H28N2O7/c1-18(2,3)27-17(23)20-10-12-9-14(20)15(21)19-13(16(22)24-4)11-25-7-5-6-8-26-12/h5-6,12-14H,7-11H2,1-4H3,(H,19,21)/b6-5-/t12-,13-,14-/m0/s1
InChIKeyGYSSYKJYSVPPQX-MGFMJIJDSA-N
MW384.43 g/mol
LogP0.63
Rot. Bonds1

About 13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate

13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate (PubChem CID 177421869) has the molecular formula C18H28N2O7 and a molecular weight of 384.43 g/mol. Its IUPAC name is 13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate.

Molecular Properties

Compound Name13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate
PubChem CID177421869
Molecular FormulaC18H28N2O7
Molecular Weight384.43 g/mol
Exact Mass384.19
IUPAC Name13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate
SMILESCOC(=O)[C@@H]1COC/C=C\CO[C@H]2C[C@@H](C(=O)N1)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H28N2O7/c1-18(2,3)27-17(23)20-10-12-9-14(20)15(21)19-13(16(22)24-4)11-25-7-5-6-8-26-12/h5-6,12-14H,7-11H2,1-4H3,(H,19,21)/b6-5-/t12-,13-,14-/m0/s1
InChIKeyGYSSYKJYSVPPQX-MGFMJIJDSA-N
XLogP0.63
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate with MolForge

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Related Compounds

tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 78318392
tert-butyl 6-oxo-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 138754833
tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98119975
18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate
CID 164586142
2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 129465524
7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
CID 166855846
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate
CID 72824994
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
methyl (3S,6R,9S)-6-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,11-dioxa-4-azacyclopentadecane-3-carboxylate
CID 147633108
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
CID 137487130
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
CID 101207429

Frequently Asked Questions

What is the IUPAC name of 13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate?
The IUPAC name of 13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate (CID 177421869) is 13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate.
What is the SMILES notation for 13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate?
The canonical SMILES for 13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate is COC(=O)[C@@H]1COC/C=C\CO[C@H]2C[C@@H](C(=O)N1)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate?
The InChIKey is GYSSYKJYSVPPQX-MGFMJIJDSA-N. The full InChI is InChI=1S/C18H28N2O7/c1-18(2,3)27-17(23)20-10-12-9-14(20)15(21)19-13(16(22)24-4)11-25-7-5-6-8-26-12/h5-6,12-14H,7-11H2,1-4H3,(H,19,21)/b6-5-/t12-,13-,14-/m0/s1.
What are the key properties of 13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate?
13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate has a molecular weight of 384.43 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate is sourced from PubChem (CID 177421869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).