(2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid

C18H21F2NO7S — CID 88768907

IUPAC(2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCC(=O)C(CC(=O)N2CCC[C@H]2C(=O)O)C(F)F)cc1
InChIInChI=1S/C18H21F2NO7S/c1-11-4-6-12(7-5-11)29(26,27)28-10-15(22)13(17(19)20)9-16(23)21-8-2-3-14(21)18(24)25/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,24,25)/t13?,14-/m0/s1
InChIKeyVKLDNWVNTKTZOU-KZUDCZAMSA-N
MW433.43 g/mol
LogP1.62
Rot. Bonds9

About (2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 88768907) has the molecular formula C18H21F2NO7S and a molecular weight of 433.43 g/mol. Its IUPAC name is (2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID88768907
Molecular FormulaC18H21F2NO7S
Molecular Weight433.43 g/mol
Exact Mass433.10
IUPAC Name(2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCC(=O)C(CC(=O)N2CCC[C@H]2C(=O)O)C(F)F)cc1
InChIInChI=1S/C18H21F2NO7S/c1-11-4-6-12(7-5-11)29(26,27)28-10-15(22)13(17(19)20)9-16(23)21-8-2-3-14(21)18(24)25/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,24,25)/t13?,14-/m0/s1
InChIKeyVKLDNWVNTKTZOU-KZUDCZAMSA-N
XLogP1.62
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid (CID 88768907) is (2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)OCC(=O)C(CC(=O)N2CCC[C@H]2C(=O)O)C(F)F)cc1.
What is the InChIKey of (2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VKLDNWVNTKTZOU-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H21F2NO7S/c1-11-4-6-12(7-5-11)29(26,27)28-10-15(22)13(17(19)20)9-16(23)21-8-2-3-14(21)18(24)25/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,24,25)/t13?,14-/m0/s1.
What are the key properties of (2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 433.43 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88768907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).