[(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate

C23H35NO3 — CID 11268804

IUPAC[(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCC(C)(C)C(=O)N[C@H]1CCC[C@]12CCC[C@H]2OC(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C23H35NO3/c1-22(2,3)21(26)24-18-6-4-12-23(18)13-5-7-19(23)27-20(25)17-14-15-8-10-16(17)11-9-15/h8,10,15-19H,4-7,9,11-14H2,1-3H3,(H,24,26)/t15-,16+,17-,18+,19-,23+/m1/s1
InChIKeyMADFWMDEKYQGKZ-LVIHOWEASA-N
MW373.54 g/mol
LogP4.39
Rot. Bonds3

About [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate

[(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 11268804) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID11268804
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name[(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCC(C)(C)C(=O)N[C@H]1CCC[C@]12CCC[C@H]2OC(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C23H35NO3/c1-22(2,3)21(26)24-18-6-4-12-23(18)13-5-7-19(23)27-20(25)17-14-15-8-10-16(17)11-9-15/h8,10,15-19H,4-7,9,11-14H2,1-3H3,(H,24,26)/t15-,16+,17-,18+,19-,23+/m1/s1
InChIKeyMADFWMDEKYQGKZ-LVIHOWEASA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 11268804) is [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate is CC(C)(C)C(=O)N[C@H]1CCC[C@]12CCC[C@H]2OC(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is MADFWMDEKYQGKZ-LVIHOWEASA-N. The full InChI is InChI=1S/C23H35NO3/c1-22(2,3)21(26)24-18-6-4-12-23(18)13-5-7-19(23)27-20(25)17-14-15-8-10-16(17)11-9-15/h8,10,15-19H,4-7,9,11-14H2,1-3H3,(H,24,26)/t15-,16+,17-,18+,19-,23+/m1/s1.
What are the key properties of [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate?
[(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 373.54 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,9S)-9-(2,2-dimethylpropanoylamino)spiro[4.4]nonan-4-yl] (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 11268804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).