(2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid

C10H16NO3S+ — CID 57085924

IUPAC(2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CC1S
InChIInChI=1S/C10H15NO3S/c1-6-3-2-4-11(6,10(13)14)9(12)7-5-8(7)15/h6-8H,2-5H2,1H3,(H-,13,14,15)/p+1/t6-,7?,8?,11?/m1/s1
InChIKeySDASMXQKXVKXKV-IVQBWCDJSA-O
MW230.31 g/mol
LogP1.51
Rot. Bonds1

About (2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid

(2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57085924) has the molecular formula C10H16NO3S+ and a molecular weight of 230.31 g/mol. Its IUPAC name is (2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57085924
Molecular FormulaC10H16NO3S+
Molecular Weight230.31 g/mol
Exact Mass230.08
IUPAC Name(2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CC1S
InChIInChI=1S/C10H15NO3S/c1-6-3-2-4-11(6,10(13)14)9(12)7-5-8(7)15/h6-8H,2-5H2,1H3,(H-,13,14,15)/p+1/t6-,7?,8?,11?/m1/s1
InChIKeySDASMXQKXVKXKV-IVQBWCDJSA-O
XLogP1.51
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57085924) is (2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CC1S.
What is the InChIKey of (2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is SDASMXQKXVKXKV-IVQBWCDJSA-O. The full InChI is InChI=1S/C10H15NO3S/c1-6-3-2-4-11(6,10(13)14)9(12)7-5-8(7)15/h6-8H,2-5H2,1H3,(H-,13,14,15)/p+1/t6-,7?,8?,11?/m1/s1.
What are the key properties of (2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 230.31 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(2-sulfanylcyclopropanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57085924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).