(1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

C10H17BrNO3S+ — CID 57245058

IUPAC(1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CS)C(=O)[N@@+]1(C(=O)O)C[C@@H](Br)C[C@H]1C
InChIInChI=1S/C10H16BrNO3S/c1-6(5-16)9(13)12(10(14)15)4-8(11)3-7(12)2/h6-8H,3-5H2,1-2H3,(H-,14,15,16)/p+1/t6?,7-,8+,12-/m1/s1
InChIKeyXHUCQRDSDCPIKL-IPQYHECASA-O
MW311.22 g/mol
LogP2.13
Rot. Bonds2

About (1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57245058) has the molecular formula C10H17BrNO3S+ and a molecular weight of 311.22 g/mol. Its IUPAC name is (1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57245058
Molecular FormulaC10H17BrNO3S+
Molecular Weight311.22 g/mol
Exact Mass310.01
IUPAC Name(1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CS)C(=O)[N@@+]1(C(=O)O)C[C@@H](Br)C[C@H]1C
InChIInChI=1S/C10H16BrNO3S/c1-6(5-16)9(13)12(10(14)15)4-8(11)3-7(12)2/h6-8H,3-5H2,1-2H3,(H-,14,15,16)/p+1/t6?,7-,8+,12-/m1/s1
InChIKeyXHUCQRDSDCPIKL-IPQYHECASA-O
XLogP2.13
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,4R)-4-methoxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57076285
(4S)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidin-1-ium-1-carboxylic acid
CID 91552845
(1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57318476
(1S)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56607552
(2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 66741945
(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-(propylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid
CID 57303754
(2R)-2-methyl-1-[2-(methylsulfanylmethyl)-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57260060
(1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57301283
(2R)-1-[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57055747
(4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 87640838
(4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57322446
2-methyl-3-sulfanylpropanoyl fluoride
CID 163866917

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57245058) is (1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is CC(CS)C(=O)[N@@+]1(C(=O)O)C[C@@H](Br)C[C@H]1C.
What is the InChIKey of (1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is XHUCQRDSDCPIKL-IPQYHECASA-O. The full InChI is InChI=1S/C10H16BrNO3S/c1-6(5-16)9(13)12(10(14)15)4-8(11)3-7(12)2/h6-8H,3-5H2,1-2H3,(H-,14,15,16)/p+1/t6?,7-,8+,12-/m1/s1.
What are the key properties of (1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 311.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-bromo-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57245058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).