7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid

C22H30FNO3S — CID 10319238

IUPAC7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
SMILESCc1cc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)ccc1F
InChIInChI=1S/C22H30FNO3S/c1-16-14-17(7-11-20(16)23)15-19(25)10-8-18-9-12-21(28)24(18)13-5-3-2-4-6-22(26)27/h7-8,10-11,14,18-19,25H,2-6,9,12-13,15H2,1H3,(H,26,27)/b10-8+/t18-,19+/m0/s1
InChIKeyRECHJEXYNHZFMX-VKJZPDJHSA-N
MW407.55 g/mol
LogP4.42
Rot. Bonds11

About 7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid

7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid (PubChem CID 10319238) has the molecular formula C22H30FNO3S and a molecular weight of 407.55 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
PubChem CID10319238
Molecular FormulaC22H30FNO3S
Molecular Weight407.55 g/mol
Exact Mass407.19
IUPAC Name7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
SMILESCc1cc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)ccc1F
InChIInChI=1S/C22H30FNO3S/c1-16-14-17(7-11-20(16)23)15-19(25)10-8-18-9-12-21(28)24(18)13-5-3-2-4-6-22(26)27/h7-8,10-11,14,18-19,25H,2-6,9,12-13,15H2,1H3,(H,26,27)/b10-8+/t18-,19+/m0/s1
InChIKeyRECHJEXYNHZFMX-VKJZPDJHSA-N
XLogP4.42
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10364316
7-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 20599056
7-[(2R)-2-[(3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91564388
7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91560178
7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 22394739
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-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal
CID 89295455
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10114921
4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
CID 162281726
7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10183380
ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 141126476
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 7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid (CID 10319238) is 7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid is Cc1cc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)ccc1F.
What is the InChIKey of 7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid?
The InChIKey is RECHJEXYNHZFMX-VKJZPDJHSA-N. The full InChI is InChI=1S/C22H30FNO3S/c1-16-14-17(7-11-20(16)23)15-19(25)10-8-18-9-12-21(28)24(18)13-5-3-2-4-6-22(26)27/h7-8,10-11,14,18-19,25H,2-6,9,12-13,15H2,1H3,(H,26,27)/b10-8+/t18-,19+/m0/s1.
What are the key properties of 7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid has a molecular weight of 407.55 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E,3S)-4-(4-fluoro-3-methylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 10319238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).