methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate

C15H19NO4 — CID 882003

IUPACmethyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate
SMILESCCC[C@H](C(=O)OC)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H19NO4/c1-3-4-10(15(19)20-2)16-13(17)11-8-5-6-9(7-8)12(11)14(16)18/h5-6,8-12H,3-4,7H2,1-2H3/t8-,9+,10-,11+,12-/m1/s1
InChIKeyZDXKGUITOPNZOR-CSYMLDBXSA-N
MW277.32 g/mol
LogP1.14
Rot. Bonds4

About methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate

methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate (PubChem CID 882003) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate
PubChem CID882003
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate
SMILESCCC[C@H](C(=O)OC)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H19NO4/c1-3-4-10(15(19)20-2)16-13(17)11-8-5-6-9(7-8)12(11)14(16)18/h5-6,8-12H,3-4,7H2,1-2H3/t8-,9+,10-,11+,12-/m1/s1
InChIKeyZDXKGUITOPNZOR-CSYMLDBXSA-N
XLogP1.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate?
The IUPAC name of methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate (CID 882003) is methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate.
What is the SMILES notation for methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate?
The canonical SMILES for methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate is CCC[C@H](C(=O)OC)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate?
The InChIKey is ZDXKGUITOPNZOR-CSYMLDBXSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-4-10(15(19)20-2)16-13(17)11-8-5-6-9(7-8)12(11)14(16)18/h5-6,8-12H,3-4,7H2,1-2H3/t8-,9+,10-,11+,12-/m1/s1.
What are the key properties of methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate?
methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate has a molecular weight of 277.32 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate is sourced from PubChem (CID 882003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).