2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid

C18H22F3NO5S — CID 10112901

IUPAC2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCN1C(=O)CCC1/C=C/[C@@H](O)c1ccc(C(F)(F)F)o1
InChIInChI=1S/C18H22F3NO5S/c19-18(20,21)15-7-6-14(27-15)13(23)5-3-12-4-8-16(24)22(12)9-1-2-10-28-11-17(25)26/h3,5-7,12-13,23H,1-2,4,8-11H2,(H,25,26)/b5-3+/t12?,13-/m1/s1
InChIKeyFIBSROCPGKPOGF-OWTIGPFESA-N
MW421.44 g/mol
LogP3.48
Rot. Bonds10

About 2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid

2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid (PubChem CID 10112901) has the molecular formula C18H22F3NO5S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
PubChem CID10112901
Molecular FormulaC18H22F3NO5S
Molecular Weight421.44 g/mol
Exact Mass421.12
IUPAC Name2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCN1C(=O)CCC1/C=C/[C@@H](O)c1ccc(C(F)(F)F)o1
InChIInChI=1S/C18H22F3NO5S/c19-18(20,21)15-7-6-14(27-15)13(23)5-3-12-4-8-16(24)22(12)9-1-2-10-28-11-17(25)26/h3,5-7,12-13,23H,1-2,4,8-11H2,(H,25,26)/b5-3+/t12?,13-/m1/s1
InChIKeyFIBSROCPGKPOGF-OWTIGPFESA-N
XLogP3.48
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid (CID 10112901) is 2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid is O=C(O)CSCCCCN1C(=O)CCC1/C=C/[C@@H](O)c1ccc(C(F)(F)F)o1.
What is the InChIKey of 2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
The InChIKey is FIBSROCPGKPOGF-OWTIGPFESA-N. The full InChI is InChI=1S/C18H22F3NO5S/c19-18(20,21)15-7-6-14(27-15)13(23)5-3-12-4-8-16(24)22(12)9-1-2-10-28-11-17(25)26/h3,5-7,12-13,23H,1-2,4,8-11H2,(H,25,26)/b5-3+/t12?,13-/m1/s1.
What are the key properties of 2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid has a molecular weight of 421.44 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(E,3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid is sourced from PubChem (CID 10112901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).