(2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C14H24NO3S+ — CID 57230968

IUPAC(2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCC1(C(=O)[N+]2(C(=O)O)CCC[C@H]2C)CCCC1S
InChIInChI=1S/C14H23NO3S/c1-3-14(8-4-7-11(14)19)12(16)15(13(17)18)9-5-6-10(15)2/h10-11H,3-9H2,1-2H3,(H-,17,18,19)/p+1/t10-,11?,14?,15?/m1/s1
InChIKeyMGIFKSIJLPKCOH-AHNOMFPFSA-O
MW286.42 g/mol
LogP3.07
Rot. Bonds2

About (2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57230968) has the molecular formula C14H24NO3S+ and a molecular weight of 286.42 g/mol. Its IUPAC name is (2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57230968
Molecular FormulaC14H24NO3S+
Molecular Weight286.42 g/mol
Exact Mass286.15
IUPAC Name(2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCC1(C(=O)[N+]2(C(=O)O)CCC[C@H]2C)CCCC1S
InChIInChI=1S/C14H23NO3S/c1-3-14(8-4-7-11(14)19)12(16)15(13(17)18)9-5-6-10(15)2/h10-11H,3-9H2,1-2H3,(H-,17,18,19)/p+1/t10-,11?,14?,15?/m1/s1
InChIKeyMGIFKSIJLPKCOH-AHNOMFPFSA-O
XLogP3.07
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.07
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)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57230968) is (2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is CCC1(C(=O)[N+]2(C(=O)O)CCC[C@H]2C)CCCC1S.
What is the InChIKey of (2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is MGIFKSIJLPKCOH-AHNOMFPFSA-O. The full InChI is InChI=1S/C14H23NO3S/c1-3-14(8-4-7-11(14)19)12(16)15(13(17)18)9-5-6-10(15)2/h10-11H,3-9H2,1-2H3,(H-,17,18,19)/p+1/t10-,11?,14?,15?/m1/s1.
What are the key properties of (2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 286.42 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57230968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).