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

C16H28NO3S+ — CID 57053590

IUPAC(2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCC1(CC)CCC(C(=O)[N+]2(C(=O)O)CCC[C@H]2C)C1S
InChIInChI=1S/C16H27NO3S/c1-4-16(5-2)9-8-12(13(16)21)14(18)17(15(19)20)10-6-7-11(17)3/h11-13H,4-10H2,1-3H3,(H-,19,20,21)/p+1/t11-,12?,13?,17?/m1/s1
InChIKeyJKCOVDCDAZARKW-PJMHRPOASA-O
MW314.47 g/mol
LogP3.70
Rot. Bonds3

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

(2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57053590) has the molecular formula C16H28NO3S+ and a molecular weight of 314.47 g/mol. Its IUPAC name is (2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57053590
Molecular FormulaC16H28NO3S+
Molecular Weight314.47 g/mol
Exact Mass314.18
IUPAC Name(2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCC1(CC)CCC(C(=O)[N+]2(C(=O)O)CCC[C@H]2C)C1S
InChIInChI=1S/C16H27NO3S/c1-4-16(5-2)9-8-12(13(16)21)14(18)17(15(19)20)10-6-7-11(17)3/h11-13H,4-10H2,1-3H3,(H-,19,20,21)/p+1/t11-,12?,13?,17?/m1/s1
InChIKeyJKCOVDCDAZARKW-PJMHRPOASA-O
XLogP3.70
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.70
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'}

Analyze (2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57053590) is (2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is CCC1(CC)CCC(C(=O)[N+]2(C(=O)O)CCC[C@H]2C)C1S.
What is the InChIKey of (2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is JKCOVDCDAZARKW-PJMHRPOASA-O. The full InChI is InChI=1S/C16H27NO3S/c1-4-16(5-2)9-8-12(13(16)21)14(18)17(15(19)20)10-6-7-11(17)3/h11-13H,4-10H2,1-3H3,(H-,19,20,21)/p+1/t11-,12?,13?,17?/m1/s1.
What are the key properties of (2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 314.47 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,3-diethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57053590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).