[(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C21H24F3NO6 — CID 11751118

IUPAC[(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1C=C[C@]2(COC(C)(C)O2)[C@@H]1NC(C)=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H24F3NO6/c1-13(26)25-16-15(10-11-19(16)12-29-18(2,3)31-19)30-17(27)20(28-4,21(22,23)24)14-8-6-5-7-9-14/h5-11,15-16H,12H2,1-4H3,(H,25,26)/t15-,16+,19-,20-/m0/s1
InChIKeyBJAOWDVZSJTKJO-JSJNYSNDSA-N
MW443.42 g/mol
LogP2.60
Rot. Bonds5

About [(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11751118) has the molecular formula C21H24F3NO6 and a molecular weight of 443.42 g/mol. Its IUPAC name is [(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11751118
Molecular FormulaC21H24F3NO6
Molecular Weight443.42 g/mol
Exact Mass443.16
IUPAC Name[(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1C=C[C@]2(COC(C)(C)O2)[C@@H]1NC(C)=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H24F3NO6/c1-13(26)25-16-15(10-11-19(16)12-29-18(2,3)31-19)30-17(27)20(28-4,21(22,23)24)14-8-6-5-7-9-14/h5-11,15-16H,12H2,1-4H3,(H,25,26)/t15-,16+,19-,20-/m0/s1
InChIKeyBJAOWDVZSJTKJO-JSJNYSNDSA-N
XLogP2.60
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-4-fluoro-4-methyl-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanoate
CID 12167159
propan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate
CID 71473118
(S)-4-phenyl-3-((R)-3,3,3-trifluoro-2-methoxy-2-phenylpropionylamino)butyric acid methyl ester
CID 145722422
2-Pentenoic acid, (E,4S)-4-[((R)-alpha-methoxy-alpha-trifluoromethyl-alpha-phenylacetyl)amino]-, ethyl ester
CID 5375149
Ethyl (2E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]-2-pentenoate
CID 13598110
[(2S)-2-(2,2-dimethylpropanoylamino)-3-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23236677
[(2S)-2-(2,2-dimethylpropanoylamino)-3-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23236678
(2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylic acid
CID 122513289
(2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid
CID 122513290
(2R,4R)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylic acid
CID 122513296
(2R,4R)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid
CID 122513297
methyl (2R,4R)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate
CID 122533686

Frequently Asked Questions

What is the IUPAC name of [(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11751118) is [(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@H]1C=C[C@]2(COC(C)(C)O2)[C@@H]1NC(C)=O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is BJAOWDVZSJTKJO-JSJNYSNDSA-N. The full InChI is InChI=1S/C21H24F3NO6/c1-13(26)25-16-15(10-11-19(16)12-29-18(2,3)31-19)30-17(27)20(28-4,21(22,23)24)14-8-6-5-7-9-14/h5-11,15-16H,12H2,1-4H3,(H,25,26)/t15-,16+,19-,20-/m0/s1.
What are the key properties of [(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 443.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8S,9R)-9-acetamido-2,2-dimethyl-1,3-dioxaspiro[4.4]non-6-en-8-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11751118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).