ethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate

C26H30F3N3O5 — CID 178167875

IUPACethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate
SMILESC=CC(=O)N1CCN([C@@H](Cc2cccc(C(F)(F)F)c2)C(=O)N2CCC[C@H]2C(=O)OCC)C(=O)C12CC2
InChIInChI=1S/C26H30F3N3O5/c1-3-21(33)32-14-13-31(24(36)25(32)10-11-25)20(16-17-7-5-8-18(15-17)26(27,28)29)22(34)30-12-6-9-19(30)23(35)37-4-2/h3,5,7-8,15,19-20H,1,4,6,9-14,16H2,2H3/t19-,20-/m0/s1
InChIKeyXUOZIOBIPANBGI-PMACEKPBSA-N
MW521.54 g/mol
LogP2.56
Rot. Bonds7

About ethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 178167875) has the molecular formula C26H30F3N3O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is ethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate
PubChem CID178167875
Molecular FormulaC26H30F3N3O5
Molecular Weight521.54 g/mol
Exact Mass521.21
IUPAC Nameethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate
SMILESC=CC(=O)N1CCN([C@@H](Cc2cccc(C(F)(F)F)c2)C(=O)N2CCC[C@H]2C(=O)OCC)C(=O)C12CC2
InChIInChI=1S/C26H30F3N3O5/c1-3-21(33)32-14-13-31(24(36)25(32)10-11-25)20(16-17-7-5-8-18(15-17)26(27,28)29)22(34)30-12-6-9-19(30)23(35)37-4-2/h3,5,7-8,15,19-20H,1,4,6,9-14,16H2,2H3/t19-,20-/m0/s1
InChIKeyXUOZIOBIPANBGI-PMACEKPBSA-N
XLogP2.56
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate
CID 178167651
methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178167480
1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355623
ethyl (2R)-1-prop-2-enoylpiperidine-2-carboxylate
CID 121255112
formic acid;1-methyl-3-(trifluoromethyl)benzene;7-(2-oxo-2-pyrrolidin-1-ylethyl)-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-8-one
CID 178167526
ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 76912440
(2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 178168143
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
CID 123554694
ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
CID 164553053
2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate
CID 14282278

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate (CID 178167875) is ethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate is C=CC(=O)N1CCN([C@@H](Cc2cccc(C(F)(F)F)c2)C(=O)N2CCC[C@H]2C(=O)OCC)C(=O)C12CC2.
What is the InChIKey of ethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is XUOZIOBIPANBGI-PMACEKPBSA-N. The full InChI is InChI=1S/C26H30F3N3O5/c1-3-21(33)32-14-13-31(24(36)25(32)10-11-25)20(16-17-7-5-8-18(15-17)26(27,28)29)22(34)30-12-6-9-19(30)23(35)37-4-2/h3,5,7-8,15,19-20H,1,4,6,9-14,16H2,2H3/t19-,20-/m0/s1.
What are the key properties of ethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 521.54 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 178167875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).