5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid

C22H24FNO5 — CID 90874034

IUPAC5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2C=C[C@@H](O)Cc2ccc(F)cc2)o1
InChIInChI=1S/C22H24FNO5/c23-16-5-3-15(4-6-16)14-18(25)9-7-17-8-12-21(26)24(17)13-1-2-19-10-11-20(29-19)22(27)28/h3-7,9-11,17-18,25H,1-2,8,12-14H2,(H,27,28)/t17-,18+/m0/s1
InChIKeySLBGUXORLPLWIY-ZWKOTPCHSA-N
MW401.43 g/mol
LogP3.20
Rot. Bonds9

About 5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid

5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid (PubChem CID 90874034) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is 5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid
PubChem CID90874034
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2C=C[C@@H](O)Cc2ccc(F)cc2)o1
InChIInChI=1S/C22H24FNO5/c23-16-5-3-15(4-6-16)14-18(25)9-7-17-8-12-21(26)24(17)13-1-2-19-10-11-20(29-19)22(27)28/h3-7,9-11,17-18,25H,1-2,8,12-14H2,(H,27,28)/t17-,18+/m0/s1
InChIKeySLBGUXORLPLWIY-ZWKOTPCHSA-N
XLogP3.20
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10453415
3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid
CID 10136731
5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid
CID 10088924
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-oxazole-2-carboxylic acid
CID 67319911
(5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one
CID 91047355
(5R)-5-[(Z,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
CID 122173128
5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
CID 53394003
4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
CID 162281726
ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 141126476
2-[4-[2-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate
CID 91200314
7-[(2R)-2-[(3S)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91563446
4-[2-[(2R)-2-[(E,3S)-4-(4-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 10135142

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid?
The IUPAC name of 5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid (CID 90874034) is 5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid is O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2C=C[C@@H](O)Cc2ccc(F)cc2)o1.
What is the InChIKey of 5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid?
The InChIKey is SLBGUXORLPLWIY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H24FNO5/c23-16-5-3-15(4-6-16)14-18(25)9-7-17-8-12-21(26)24(17)13-1-2-19-10-11-20(29-19)22(27)28/h3-7,9-11,17-18,25H,1-2,8,12-14H2,(H,27,28)/t17-,18+/m0/s1.
What are the key properties of 5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid?
5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid has a molecular weight of 401.43 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R)-2-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid is sourced from PubChem (CID 90874034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).