(2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C14H24NO3S+ — CID 57082169

IUPAC(2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CCC(C)(C)C1S
InChIInChI=1S/C14H23NO3S/c1-9-5-4-8-15(9,13(17)18)12(16)10-6-7-14(2,3)11(10)19/h9-11H,4-8H2,1-3H3,(H-,17,18,19)/p+1/t9-,10?,11?,15?/m1/s1
InChIKeyZPEQFMYCZOGROG-RURBXUPXSA-O
MW286.42 g/mol
LogP2.92
Rot. Bonds1

About (2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57082169) has the molecular formula C14H24NO3S+ and a molecular weight of 286.42 g/mol. Its IUPAC name is (2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57082169
Molecular FormulaC14H24NO3S+
Molecular Weight286.42 g/mol
Exact Mass286.15
IUPAC Name(2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CCC(C)(C)C1S
InChIInChI=1S/C14H23NO3S/c1-9-5-4-8-15(9,13(17)18)12(16)10-6-7-14(2,3)11(10)19/h9-11H,4-8H2,1-3H3,(H-,17,18,19)/p+1/t9-,10?,11?,15?/m1/s1
InChIKeyZPEQFMYCZOGROG-RURBXUPXSA-O
XLogP2.92
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.92
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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Related Compounds

(2R)-2-methyl-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56618058
(2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57053590
(2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57061431
(2R)-2-methyl-1-(1-propan-2-yl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57099302
(2R)-2-methyl-1-(2-methyl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57101840
(2R)-1-(2,2-dimethyl-3-sulfanylcyclopropanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57188886
(2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57230968
(2R)-1-[6-[acetyl(methyl)amino]-2-(sulfanylmethyl)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57278547
(2R)-1-(3,3-dipropyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57319714
(2R)-2-methyl-1-(1-methyl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57321589

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57082169) is (2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CCC(C)(C)C1S.
What is the InChIKey of (2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is ZPEQFMYCZOGROG-RURBXUPXSA-O. The full InChI is InChI=1S/C14H23NO3S/c1-9-5-4-8-15(9,13(17)18)12(16)10-6-7-14(2,3)11(10)19/h9-11H,4-8H2,1-3H3,(H-,17,18,19)/p+1/t9-,10?,11?,15?/m1/s1.
What are the key properties of (2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 286.42 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57082169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).