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

C12H20NO3S+ — CID 56618058

IUPAC(2R)-2-methyl-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CCCC1S
InChIInChI=1S/C12H19NO3S/c1-8-4-3-7-13(8,12(15)16)11(14)9-5-2-6-10(9)17/h8-10H,2-7H2,1H3,(H-,15,16,17)/p+1/t8-,9?,10?,13?/m1/s1
InChIKeyBAHGSHPKCPJENI-BHYMURIGSA-O
MW258.36 g/mol
LogP2.29
Rot. Bonds1

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

(2R)-2-methyl-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56618058) has the molecular formula C12H20NO3S+ and a molecular weight of 258.36 g/mol. Its IUPAC name is (2R)-2-methyl-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID56618058
Molecular FormulaC12H20NO3S+
Molecular Weight258.36 g/mol
Exact Mass258.12
IUPAC Name(2R)-2-methyl-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CCCC1S
InChIInChI=1S/C12H19NO3S/c1-8-4-3-7-13(8,12(15)16)11(14)9-5-2-6-10(9)17/h8-10H,2-7H2,1H3,(H-,15,16,17)/p+1/t8-,9?,10?,13?/m1/s1
InChIKeyBAHGSHPKCPJENI-BHYMURIGSA-O
XLogP2.29
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.29
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)-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-(2-sulfanylcyclohexanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57066384
(2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57082169
(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-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57230968
(2R)-2-methyl-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57245217
(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)-2-methyl-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid (CID 56618058) is (2R)-2-methyl-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CCCC1S.
What is the InChIKey of (2R)-2-methyl-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is BAHGSHPKCPJENI-BHYMURIGSA-O. The full InChI is InChI=1S/C12H19NO3S/c1-8-4-3-7-13(8,12(15)16)11(14)9-5-2-6-10(9)17/h8-10H,2-7H2,1H3,(H-,15,16,17)/p+1/t8-,9?,10?,13?/m1/s1.
What are the key properties of (2R)-2-methyl-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 258.36 g/mol, XLogP of 2.29, 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-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56618058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).