methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate

C13H15NO5 — CID 11874869

IUPACmethyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C(=O)N3CCCO[C@@H]3[C@]23C=C[C@H]1O3
InChIInChI=1S/C13H15NO5/c1-17-11(16)8-7-3-4-13(19-7)9(8)10(15)14-5-2-6-18-12(13)14/h3-4,7-9,12H,2,5-6H2,1H3/t7-,8-,9+,12-,13+/m1/s1
InChIKeyOIOMJQJOJNSNNC-OAEYFNCWSA-N
MW265.26 g/mol
LogP-0.31
Rot. Bonds1

About methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate

methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate (PubChem CID 11874869) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
PubChem CID11874869
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namemethyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C(=O)N3CCCO[C@@H]3[C@]23C=C[C@H]1O3
InChIInChI=1S/C13H15NO5/c1-17-11(16)8-7-3-4-13(19-7)9(8)10(15)14-5-2-6-18-12(13)14/h3-4,7-9,12H,2,5-6H2,1H3/t7-,8-,9+,12-,13+/m1/s1
InChIKeyOIOMJQJOJNSNNC-OAEYFNCWSA-N
XLogP-0.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate with MolForge

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Related Compounds

ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
CID 907154
methyl (1R,5S,6R,7R)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 99720338
methyl 3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154639
methyl (1R,2R,5R,6S,7S)-3-(4-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163072195
methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350505
(1S,2R,9R,10S,11R)-8-oxo-14-oxa-3-thia-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylic acid
CID 102136322
methyl (1S,2S,3S,5S,6S,9S,10R,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
CID 11874567
methyl (1S,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23306900
methyl (1S,5R,6S,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11870098
methyl (1S,5S,6S,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23306219
methyl (1S,5R,6R,7S)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310376
methyl (1R,5S,6R,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350413

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
The IUPAC name of methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate (CID 11874869) is methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate.
What is the SMILES notation for methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
The canonical SMILES for methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate is COC(=O)[C@H]1[C@H]2C(=O)N3CCCO[C@@H]3[C@]23C=C[C@H]1O3.
What is the InChIKey of methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
The InChIKey is OIOMJQJOJNSNNC-OAEYFNCWSA-N. The full InChI is InChI=1S/C13H15NO5/c1-17-11(16)8-7-3-4-13(19-7)9(8)10(15)14-5-2-6-18-12(13)14/h3-4,7-9,12H,2,5-6H2,1H3/t7-,8-,9+,12-,13+/m1/s1.
What are the key properties of methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate has a molecular weight of 265.26 g/mol, XLogP of -0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate is sourced from PubChem (CID 11874869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).