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

C15H19NO4 — CID 6544778

IUPACmethyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H19NO4/c1-7(2)12(15(19)20-3)16-13(17)10-8-4-5-9(6-8)11(10)14(16)18/h4-5,7-12H,6H2,1-3H3/t8-,9+,10-,11-,12-/m0/s1
InChIKeyOPRFJHWXEZHHLK-OSUNSFLBSA-N
MW277.32 g/mol
LogP0.99
Rot. Bonds3

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

methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate (PubChem CID 6544778) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
PubChem CID6544778
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H19NO4/c1-7(2)12(15(19)20-3)16-13(17)10-8-4-5-9(6-8)11(10)14(16)18/h4-5,7-12H,6H2,1-3H3/t8-,9+,10-,11-,12-/m0/s1
InChIKeyOPRFJHWXEZHHLK-OSUNSFLBSA-N
XLogP0.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.99
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'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate (CID 6544778) is methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate?
The InChIKey is OPRFJHWXEZHHLK-OSUNSFLBSA-N. The full InChI is InChI=1S/C15H19NO4/c1-7(2)12(15(19)20-3)16-13(17)10-8-4-5-9(6-8)11(10)14(16)18/h4-5,7-12H,6H2,1-3H3/t8-,9+,10-,11-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate?
methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate has a molecular weight of 277.32 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate is sourced from PubChem (CID 6544778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).