(1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid

C13H20NO3S+ — CID 57214797

IUPAC(1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid
SMILESC#CCCCS[C@@H]1C[C@@H](C)[N@+](C(C)=O)(C(=O)O)C1
InChIInChI=1S/C13H19NO3S/c1-4-5-6-7-18-12-8-10(2)14(9-12,11(3)15)13(16)17/h1,10,12H,5-9H2,2-3H3/p+1/t10-,12-,14-/m1/s1
InChIKeyMQFNIUUCLIASIY-MPKXVKKWSA-O
MW270.37 g/mol
LogP2.34
Rot. Bonds4

About (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57214797) has the molecular formula C13H20NO3S+ and a molecular weight of 270.37 g/mol. Its IUPAC name is (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57214797
Molecular FormulaC13H20NO3S+
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name(1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid
SMILESC#CCCCS[C@@H]1C[C@@H](C)[N@+](C(C)=O)(C(=O)O)C1
InChIInChI=1S/C13H19NO3S/c1-4-5-6-7-18-12-8-10(2)14(9-12,11(3)15)13(16)17/h1,10,12H,5-9H2,2-3H3/p+1/t10-,12-,14-/m1/s1
InChIKeyMQFNIUUCLIASIY-MPKXVKKWSA-O
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid with MolForge

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Related Compounds

(2R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 18658879
(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56606164
(2R)-2-methyl-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56995235
(2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57019620
pent-4-ynyl (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylate
CID 57033914
(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57046830
(1R,2R,4R)-2-methyl-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57068553
(2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57123727
(2R)-2-methyl-1-(3-methylsulfanyl-2-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57153904
(2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57170374
(1S)-1-(3-ethanethioylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57228314
(2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57238251

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid (CID 57214797) is (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid is C#CCCCS[C@@H]1C[C@@H](C)[N@+](C(C)=O)(C(=O)O)C1.
What is the InChIKey of (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is MQFNIUUCLIASIY-MPKXVKKWSA-O. The full InChI is InChI=1S/C13H19NO3S/c1-4-5-6-7-18-12-8-10(2)14(9-12,11(3)15)13(16)17/h1,10,12H,5-9H2,2-3H3/p+1/t10-,12-,14-/m1/s1.
What are the key properties of (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57214797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).