1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid

C19H21F3N2O4 — CID 178167887

IUPAC1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid
SMILESC=CC(=O)N1CCN(CC(=O)O)C(=O)C12CC2.Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H14N2O4.C8H7F3/c1-2-8(14)13-6-5-12(7-9(15)16)10(17)11(13)3-4-11;1-6-2-4-7(5-3-6)8(9,10)11/h2H,1,3-7H2,(H,15,16);2-5H,1H3
InChIKeyQYPKBKAJRBJRSB-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.47
Rot. Bonds3

About 1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid

1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid (PubChem CID 178167887) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid
PubChem CID178167887
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid
SMILESC=CC(=O)N1CCN(CC(=O)O)C(=O)C12CC2.Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H14N2O4.C8H7F3/c1-2-8(14)13-6-5-12(7-9(15)16)10(17)11(13)3-4-11;1-6-2-4-7(5-3-6)8(9,10)11/h2H,1,3-7H2,(H,15,16);2-5H,1H3
InChIKeyQYPKBKAJRBJRSB-UHFFFAOYSA-N
XLogP2.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid?
The IUPAC name of 1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid (CID 178167887) is 1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid.
What is the SMILES notation for 1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid?
The canonical SMILES for 1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid is C=CC(=O)N1CCN(CC(=O)O)C(=O)C12CC2.Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid?
The InChIKey is QYPKBKAJRBJRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4.C8H7F3/c1-2-8(14)13-6-5-12(7-9(15)16)10(17)11(13)3-4-11;1-6-2-4-7(5-3-6)8(9,10)11/h2H,1,3-7H2,(H,15,16);2-5H,1H3.
What are the key properties of 1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid?
1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid has a molecular weight of 398.38 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethyl)benzene;2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)acetic acid is sourced from PubChem (CID 178167887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).