methyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate

C18H23NO4 — CID 98455960

IUPACmethyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate
SMILESCOC(=O)[C@@]12C=C[C@H](CC1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12
InChIInChI=1S/C18H23NO4/c1-23-17(22)18-9-7-11(8-10-18)13-14(18)16(21)19(15(13)20)12-5-3-2-4-6-12/h7,9,11-14H,2-6,8,10H2,1H3/t11-,13-,14-,18+/m1/s1
InChIKeyDBGSMLLLQUEXBF-OPWYMKIUSA-N
MW317.39 g/mol
LogP2.06
Rot. Bonds2

About methyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate

methyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate (PubChem CID 98455960) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate
PubChem CID98455960
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namemethyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate
SMILESCOC(=O)[C@@]12C=C[C@H](CC1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12
InChIInChI=1S/C18H23NO4/c1-23-17(22)18-9-7-11(8-10-18)13-14(18)16(21)19(15(13)20)12-5-3-2-4-6-12/h7,9,11-14H,2-6,8,10H2,1H3/t11-,13-,14-,18+/m1/s1
InChIKeyDBGSMLLLQUEXBF-OPWYMKIUSA-N
XLogP2.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.06
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 (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate (CID 98455960) is methyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate is COC(=O)[C@@]12C=C[C@H](CC1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12.
What is the InChIKey of methyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate?
The InChIKey is DBGSMLLLQUEXBF-OPWYMKIUSA-N. The full InChI is InChI=1S/C18H23NO4/c1-23-17(22)18-9-7-11(8-10-18)13-14(18)16(21)19(15(13)20)12-5-3-2-4-6-12/h7,9,11-14H,2-6,8,10H2,1H3/t11-,13-,14-,18+/m1/s1.
What are the key properties of methyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate?
methyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate is sourced from PubChem (CID 98455960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).