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

C18H32NO3S+ — CID 57319714

IUPAC(2R)-1-(3,3-dipropyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCCC1(CCC)CCC(C(=O)[N+]2(C(=O)O)CCC[C@H]2C)C1S
InChIInChI=1S/C18H31NO3S/c1-4-9-18(10-5-2)11-8-14(15(18)23)16(20)19(17(21)22)12-6-7-13(19)3/h13-15H,4-12H2,1-3H3,(H-,21,22,23)/p+1/t13-,14?,15?,19?/m1/s1
InChIKeyWDYPGYWRQJQMGY-LSOFMIKDSA-O
MW342.53 g/mol
LogP4.49
Rot. Bonds5

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

(2R)-1-(3,3-dipropyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57319714) has the molecular formula C18H32NO3S+ and a molecular weight of 342.53 g/mol. Its IUPAC name is (2R)-1-(3,3-dipropyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3,3-dipropyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57319714
Molecular FormulaC18H32NO3S+
Molecular Weight342.53 g/mol
Exact Mass342.21
IUPAC Name(2R)-1-(3,3-dipropyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCCC1(CCC)CCC(C(=O)[N+]2(C(=O)O)CCC[C@H]2C)C1S
InChIInChI=1S/C18H31NO3S/c1-4-9-18(10-5-2)11-8-14(15(18)23)16(20)19(17(21)22)12-6-7-13(19)3/h13-15H,4-12H2,1-3H3,(H-,21,22,23)/p+1/t13-,14?,15?,19?/m1/s1
InChIKeyWDYPGYWRQJQMGY-LSOFMIKDSA-O
XLogP4.49
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 54.49
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-(3,3-dipropyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(3,3-dipropyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57319714) is (2R)-1-(3,3-dipropyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(3,3-dipropyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(3,3-dipropyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is CCCC1(CCC)CCC(C(=O)[N+]2(C(=O)O)CCC[C@H]2C)C1S.
What is the InChIKey of (2R)-1-(3,3-dipropyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is WDYPGYWRQJQMGY-LSOFMIKDSA-O. The full InChI is InChI=1S/C18H31NO3S/c1-4-9-18(10-5-2)11-8-14(15(18)23)16(20)19(17(21)22)12-6-7-13(19)3/h13-15H,4-12H2,1-3H3,(H-,21,22,23)/p+1/t13-,14?,15?,19?/m1/s1.
What are the key properties of (2R)-1-(3,3-dipropyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(3,3-dipropyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 342.53 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,3-dipropyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57319714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).