2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate

C23H27F3N2O4 — CID 178167651

IUPAC2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESC=CC(=O)N1CCN(C(Cc2cccc(C(F)(F)F)c2)C(=O)OCC(C)C)C(=O)C12CC2
InChIInChI=1S/C23H27F3N2O4/c1-4-19(29)28-11-10-27(21(31)22(28)8-9-22)18(20(30)32-14-15(2)3)13-16-6-5-7-17(12-16)23(24,25)26/h4-7,12,15,18H,1,8-11,13-14H2,2-3H3
InChIKeyANRGACUZIXMLCR-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.21
Rot. Bonds7

About 2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate

2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 178167651) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID178167651
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESC=CC(=O)N1CCN(C(Cc2cccc(C(F)(F)F)c2)C(=O)OCC(C)C)C(=O)C12CC2
InChIInChI=1S/C23H27F3N2O4/c1-4-19(29)28-11-10-27(21(31)22(28)8-9-22)18(20(30)32-14-15(2)3)13-16-6-5-7-17(12-16)23(24,25)26/h4-7,12,15,18H,1,8-11,13-14H2,2-3H3
InChIKeyANRGACUZIXMLCR-UHFFFAOYSA-N
XLogP3.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid
CID 178167887
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 164596008
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119662270
[(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl] carbamate;hydrochloride
CID 86694778
propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal
CID 142437514
1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167541464
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 120803857
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of 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) is 2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate is C=CC(=O)N1CCN(C(Cc2cccc(C(F)(F)F)c2)C(=O)OCC(C)C)C(=O)C12CC2.
What is the InChIKey of 2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is ANRGACUZIXMLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-4-19(29)28-11-10-27(21(31)22(28)8-9-22)18(20(30)32-14-15(2)3)13-16-6-5-7-17(12-16)23(24,25)26/h4-7,12,15,18H,1,8-11,13-14H2,2-3H3.
What are the key properties of 2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate?
2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 452.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 178167651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).