(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid

C19H23ClNO6S+ — CID 57181712

IUPAC(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@H](OC(=O)c2ccc(Cl)cc2)C[C@H]1C
InChIInChI=1S/C19H22ClNO6S/c1-11(10-28-13(3)22)17(23)21(19(25)26)9-16(8-12(21)2)27-18(24)14-4-6-15(20)7-5-14/h4-7,11-12,16H,8-10H2,1-3H3/p+1/t11?,12-,16-,21-/m1/s1
InChIKeyKYCSLNIHKUMRDT-PGFXAKMASA-O
MW428.91 g/mol
LogP3.59
Rot. Bonds5

About (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57181712) has the molecular formula C19H23ClNO6S+ and a molecular weight of 428.91 g/mol. Its IUPAC name is (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57181712
Molecular FormulaC19H23ClNO6S+
Molecular Weight428.91 g/mol
Exact Mass428.09
IUPAC Name(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@H](OC(=O)c2ccc(Cl)cc2)C[C@H]1C
InChIInChI=1S/C19H22ClNO6S/c1-11(10-28-13(3)22)17(23)21(19(25)26)9-16(8-12(21)2)27-18(24)14-4-6-15(20)7-5-14/h4-7,11-12,16H,8-10H2,1-3H3/p+1/t11?,12-,16-,21-/m1/s1
InChIKeyKYCSLNIHKUMRDT-PGFXAKMASA-O
XLogP3.59
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 53.59
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

[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-chlorobenzoate
CID 16301872
(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid
CID 57205565
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625549
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625551
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625554
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625556
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664041
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664043
[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664316
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664318
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-chloro-2-fluorobenzoate
CID 8664391
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664669

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57181712) is (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@H](OC(=O)c2ccc(Cl)cc2)C[C@H]1C.
What is the InChIKey of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is KYCSLNIHKUMRDT-PGFXAKMASA-O. The full InChI is InChI=1S/C19H22ClNO6S/c1-11(10-28-13(3)22)17(23)21(19(25)26)9-16(8-12(21)2)27-18(24)14-4-6-15(20)7-5-14/h4-7,11-12,16H,8-10H2,1-3H3/p+1/t11?,12-,16-,21-/m1/s1.
What are the key properties of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 428.91 g/mol, XLogP of 3.59, 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)-4-(4-chlorobenzoyl)oxy-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57181712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).