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

C15H26NO3S+ — CID 57099302

IUPAC(2R)-2-methyl-1-(1-propan-2-yl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(C)C1(C(=O)[N+]2(C(=O)O)CCC[C@H]2C)CCCC1S
InChIInChI=1S/C15H25NO3S/c1-10(2)15(8-4-7-12(15)20)13(17)16(14(18)19)9-5-6-11(16)3/h10-12H,4-9H2,1-3H3,(H-,18,19,20)/p+1/t11-,12?,15?,16?/m1/s1
InChIKeyFFNFVYAUJXRJIT-COUJMUEVSA-O
MW300.44 g/mol
LogP3.31
Rot. Bonds2

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

(2R)-2-methyl-1-(1-propan-2-yl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57099302) has the molecular formula C15H26NO3S+ and a molecular weight of 300.44 g/mol. Its IUPAC name is (2R)-2-methyl-1-(1-propan-2-yl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-(1-propan-2-yl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57099302
Molecular FormulaC15H26NO3S+
Molecular Weight300.44 g/mol
Exact Mass300.16
IUPAC Name(2R)-2-methyl-1-(1-propan-2-yl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(C)C1(C(=O)[N+]2(C(=O)O)CCC[C@H]2C)CCCC1S
InChIInChI=1S/C15H25NO3S/c1-10(2)15(8-4-7-12(15)20)13(17)16(14(18)19)9-5-6-11(16)3/h10-12H,4-9H2,1-3H3,(H-,18,19,20)/p+1/t11-,12?,15?,16?/m1/s1
InChIKeyFFNFVYAUJXRJIT-COUJMUEVSA-O
XLogP3.31
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.31
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)-2-methyl-1-(1-propan-2-yl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-(1-propan-2-yl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57099302) is (2R)-2-methyl-1-(1-propan-2-yl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-(1-propan-2-yl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-(1-propan-2-yl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid is CC(C)C1(C(=O)[N+]2(C(=O)O)CCC[C@H]2C)CCCC1S.
What is the InChIKey of (2R)-2-methyl-1-(1-propan-2-yl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is FFNFVYAUJXRJIT-COUJMUEVSA-O. The full InChI is InChI=1S/C15H25NO3S/c1-10(2)15(8-4-7-12(15)20)13(17)16(14(18)19)9-5-6-11(16)3/h10-12H,4-9H2,1-3H3,(H-,18,19,20)/p+1/t11-,12?,15?,16?/m1/s1.
What are the key properties of (2R)-2-methyl-1-(1-propan-2-yl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-(1-propan-2-yl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 300.44 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(1-propan-2-yl-2-sulfanylcyclopentanecarbonyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57099302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).