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

C11H18NO3S+ — CID 57245217

IUPAC(2R)-2-methyl-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CCC1S
InChIInChI=1S/C11H17NO3S/c1-7-3-2-6-12(7,11(14)15)10(13)8-4-5-9(8)16/h7-9H,2-6H2,1H3,(H-,14,15,16)/p+1/t7-,8?,9?,12?/m1/s1
InChIKeyVIEXDLUWEIWNAM-SNYNKORZSA-O
MW244.34 g/mol
LogP1.90
Rot. Bonds1

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

(2R)-2-methyl-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57245217) has the molecular formula C11H18NO3S+ and a molecular weight of 244.34 g/mol. Its IUPAC name is (2R)-2-methyl-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57245217
Molecular FormulaC11H18NO3S+
Molecular Weight244.34 g/mol
Exact Mass244.10
IUPAC Name(2R)-2-methyl-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CCC1S
InChIInChI=1S/C11H17NO3S/c1-7-3-2-6-12(7,11(14)15)10(13)8-4-5-9(8)16/h7-9H,2-6H2,1H3,(H-,14,15,16)/p+1/t7-,8?,9?,12?/m1/s1
InChIKeyVIEXDLUWEIWNAM-SNYNKORZSA-O
XLogP1.90
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.90
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-sulfanylcyclobutanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57245217) is (2R)-2-methyl-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CCC1S.
What is the InChIKey of (2R)-2-methyl-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is VIEXDLUWEIWNAM-SNYNKORZSA-O. The full InChI is InChI=1S/C11H17NO3S/c1-7-3-2-6-12(7,11(14)15)10(13)8-4-5-9(8)16/h7-9H,2-6H2,1H3,(H-,14,15,16)/p+1/t7-,8?,9?,12?/m1/s1.
What are the key properties of (2R)-2-methyl-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 244.34 g/mol, XLogP of 1.90, 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-sulfanylcyclobutanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57245217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).