(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid

C20H23F3NO6S+ — CID 57205565

IUPAC(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C[C@H]1C
InChIInChI=1S/C20H22F3NO6S/c1-11(10-31-13(3)25)17(26)24(19(28)29)9-16(7-12(24)2)30-18(27)14-5-4-6-15(8-14)20(21,22)23/h4-6,8,11-12,16H,7,9-10H2,1-3H3/p+1/t11?,12-,16-,24-/m1/s1
InChIKeyDNQVCZWGCDXNDK-ISXZVDHOSA-O
MW462.47 g/mol
LogP3.96
Rot. Bonds5

About (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57205565) has the molecular formula C20H23F3NO6S+ and a molecular weight of 462.47 g/mol. Its IUPAC name is (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid
PubChem CID57205565
Molecular FormulaC20H23F3NO6S+
Molecular Weight462.47 g/mol
Exact Mass462.12
IUPAC Name(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C[C@H]1C
InChIInChI=1S/C20H22F3NO6S/c1-11(10-31-13(3)25)17(26)24(19(28)29)9-16(7-12(24)2)30-18(27)14-5-4-6-15(8-14)20(21,22)23/h4-6,8,11-12,16H,7,9-10H2,1-3H3/p+1/t11?,12-,16-,24-/m1/s1
InChIKeyDNQVCZWGCDXNDK-ISXZVDHOSA-O
XLogP3.96
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

7-[4-[(E)-4,4-difluoro-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid
CID 10456814
(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid
CID 22811882
Ethyl 4-[3-[4-oxo-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-2-yl]propyl]benzoate
CID 23468088
(13E,15S)-9-Oxo-15-hydroxy-16-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-5-thia-8-aza-17,18,19,20-tetranorprosta-13-ene-1-oic acid
CID 56833911
7-[4-[4,4-Difluoro-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid
CID 69601075
(2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
CID 90852164
4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 91316666
Tert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155144800
tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 171536954
[1-[2-(4-Fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methoxypropan-2-yl] 3-methylbenzoate
CID 175167335
[3-(2,2,2-Trifluoroacetyl)-1,3-thiazolidin-2-yl]methyl benzoate
CID 11723457
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 55314253

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid (CID 57205565) is (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C[C@H]1C.
What is the InChIKey of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is DNQVCZWGCDXNDK-ISXZVDHOSA-O. The full InChI is InChI=1S/C20H22F3NO6S/c1-11(10-31-13(3)25)17(26)24(19(28)29)9-16(7-12(24)2)30-18(27)14-5-4-6-15(8-14)20(21,22)23/h4-6,8,11-12,16H,7,9-10H2,1-3H3/p+1/t11?,12-,16-,24-/m1/s1.
What are the key properties of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 462.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57205565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).