(2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C14H22NO4S+ — CID 57061431

IUPAC(2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SC1CCCC1C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C14H21NO4S/c1-9-5-4-8-15(9,14(18)19)13(17)11-6-3-7-12(11)20-10(2)16/h9,11-12H,3-8H2,1-2H3/p+1/t9-,11?,12?,15?/m1/s1
InChIKeyVREIRPLEIBXEOH-WEKLGNRTSA-O
MW300.40 g/mol
LogP2.64
Rot. Bonds2

About (2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57061431) has the molecular formula C14H22NO4S+ and a molecular weight of 300.40 g/mol. Its IUPAC name is (2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57061431
Molecular FormulaC14H22NO4S+
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name(2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SC1CCCC1C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C14H21NO4S/c1-9-5-4-8-15(9,14(18)19)13(17)11-6-3-7-12(11)20-10(2)16/h9,11-12H,3-8H2,1-2H3/p+1/t9-,11?,12?,15?/m1/s1
InChIKeyVREIRPLEIBXEOH-WEKLGNRTSA-O
XLogP2.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 18658879
(4S)-3-[(1S,2R)-2-acetylsulfanylcyclopentanecarbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 20642355
(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56606164
(2R)-2-methyl-1-(2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56618058
(2R)-2-methyl-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56995235
(2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57011992
(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57046830
(2R)-1-(3,3-dimethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57082169
(2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57168146
(2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57222954
(2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57230273
(2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57230968

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57061431) is (2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SC1CCCC1C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is VREIRPLEIBXEOH-WEKLGNRTSA-O. The full InChI is InChI=1S/C14H21NO4S/c1-9-5-4-8-15(9,14(18)19)13(17)11-6-3-7-12(11)20-10(2)16/h9,11-12H,3-8H2,1-2H3/p+1/t9-,11?,12?,15?/m1/s1.
What are the key properties of (2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 300.40 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57061431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).