1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid

C23H20F3NO5S — CID 87955148

IUPAC1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESC=C(C(=O)N1CCC(C(=O)O)C1)c1ccc(Sc2ccc3c(c2)CCOO3)c(C(F)(F)F)c1
InChIInChI=1S/C23H20F3NO5S/c1-13(21(28)27-8-6-16(12-27)22(29)30)14-2-5-20(18(11-14)23(24,25)26)33-17-3-4-19-15(10-17)7-9-31-32-19/h2-5,10-11,16H,1,6-9,12H2,(H,29,30)
InChIKeyCKLXODISAGZJLC-UHFFFAOYSA-N
MW479.48 g/mol
LogP4.67
Rot. Bonds5

About 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid

1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid (PubChem CID 87955148) has the molecular formula C23H20F3NO5S and a molecular weight of 479.48 g/mol. Its IUPAC name is 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid
PubChem CID87955148
Molecular FormulaC23H20F3NO5S
Molecular Weight479.48 g/mol
Exact Mass479.10
IUPAC Name1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESC=C(C(=O)N1CCC(C(=O)O)C1)c1ccc(Sc2ccc3c(c2)CCOO3)c(C(F)(F)F)c1
InChIInChI=1S/C23H20F3NO5S/c1-13(21(28)27-8-6-16(12-27)22(29)30)14-2-5-20(18(11-14)23(24,25)26)33-17-3-4-19-15(10-17)7-9-31-32-19/h2-5,10-11,16H,1,6-9,12H2,(H,29,30)
InChIKeyCKLXODISAGZJLC-UHFFFAOYSA-N
XLogP4.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid (CID 87955148) is 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid is C=C(C(=O)N1CCC(C(=O)O)C1)c1ccc(Sc2ccc3c(c2)CCOO3)c(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CKLXODISAGZJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO5S/c1-13(21(28)27-8-6-16(12-27)22(29)30)14-2-5-20(18(11-14)23(24,25)26)33-17-3-4-19-15(10-17)7-9-31-32-19/h2-5,10-11,16H,1,6-9,12H2,(H,29,30).
What are the key properties of 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid?
1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 479.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 87955148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).