(E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid

C19H20F3NO5 — CID 66932947

IUPAC(E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid
SMILESCN1C2CCC1(/C(=C\C(=O)O)C(=O)O)CC(Oc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C19H20F3NO5/c1-23-12-6-7-18(23,15(17(26)27)9-16(24)25)10-14(8-12)28-13-4-2-11(3-5-13)19(20,21)22/h2-5,9,12,14H,6-8,10H2,1H3,(H,24,25)(H,26,27)/b15-9-
InChIKeyCJXOFTPQTGMDPH-DHDCSXOGSA-N
MW399.37 g/mol
LogP3.18
Rot. Bonds5

About (E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid

(E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid (PubChem CID 66932947) has the molecular formula C19H20F3NO5 and a molecular weight of 399.37 g/mol. Its IUPAC name is (E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid
PubChem CID66932947
Molecular FormulaC19H20F3NO5
Molecular Weight399.37 g/mol
Exact Mass399.13
IUPAC Name(E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid
SMILESCN1C2CCC1(/C(=C\C(=O)O)C(=O)O)CC(Oc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C19H20F3NO5/c1-23-12-6-7-18(23,15(17(26)27)9-16(24)25)10-14(8-12)28-13-4-2-11(3-5-13)19(20,21)22/h2-5,9,12,14H,6-8,10H2,1H3,(H,24,25)(H,26,27)/b15-9-
InChIKeyCJXOFTPQTGMDPH-DHDCSXOGSA-N
XLogP3.18
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid?
The IUPAC name of (E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid (CID 66932947) is (E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid?
The canonical SMILES for (E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid is CN1C2CCC1(/C(=C\C(=O)O)C(=O)O)CC(Oc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of (E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid?
The InChIKey is CJXOFTPQTGMDPH-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H20F3NO5/c1-23-12-6-7-18(23,15(17(26)27)9-16(24)25)10-14(8-12)28-13-4-2-11(3-5-13)19(20,21)22/h2-5,9,12,14H,6-8,10H2,1H3,(H,24,25)(H,26,27)/b15-9-.
What are the key properties of (E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid?
(E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid has a molecular weight of 399.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[8-methyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid is sourced from PubChem (CID 66932947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).