(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid

C14H23N2O6S+ — CID 56984620

IUPAC(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid
SMILESCNC(=O)O[C@@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)C(C)CSC(C)=O)C1
InChIInChI=1S/C14H22N2O6S/c1-8(7-23-10(3)17)12(18)16(14(20)21)6-11(5-9(16)2)22-13(19)15-4/h8-9,11H,5-7H2,1-4H3,(H-,15,19,20,21)/p+1/t8?,9-,11-,16-/m1/s1
InChIKeyODYYBNCLJADWNS-PDQGKDLASA-O
MW347.41 g/mol
LogP1.44
Rot. Bonds4

About (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56984620) has the molecular formula C14H23N2O6S+ and a molecular weight of 347.41 g/mol. Its IUPAC name is (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID56984620
Molecular FormulaC14H23N2O6S+
Molecular Weight347.41 g/mol
Exact Mass347.13
IUPAC Name(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid
SMILESCNC(=O)O[C@@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)C(C)CSC(C)=O)C1
InChIInChI=1S/C14H22N2O6S/c1-8(7-23-10(3)17)12(18)16(14(20)21)6-11(5-9(16)2)22-13(19)15-4/h8-9,11H,5-7H2,1-4H3,(H-,15,19,20,21)/p+1/t8?,9-,11-,16-/m1/s1
InChIKeyODYYBNCLJADWNS-PDQGKDLASA-O
XLogP1.44
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid (CID 56984620) is (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid is CNC(=O)O[C@@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)C(C)CSC(C)=O)C1.
What is the InChIKey of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is ODYYBNCLJADWNS-PDQGKDLASA-O. The full InChI is InChI=1S/C14H22N2O6S/c1-8(7-23-10(3)17)12(18)16(14(20)21)6-11(5-9(16)2)22-13(19)15-4/h8-9,11H,5-7H2,1-4H3,(H-,15,19,20,21)/p+1/t8?,9-,11-,16-/m1/s1.
What are the key properties of (1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 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-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56984620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).