(1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

C12H21N2O5S+ — CID 57089440

IUPAC(1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCNC(=O)O[C@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)C(C)CS)C1
InChIInChI=1S/C12H20N2O5S/c1-7(6-20)10(15)14(12(17)18)5-9(4-8(14)2)19-11(16)13-3/h7-9H,4-6H2,1-3H3,(H2-,13,16,17,18,20)/p+1/t7?,8-,9+,14-/m1/s1
InChIKeyZLJMMYWIZULKGY-URBFMFTOSA-O
MW305.38 g/mol
LogP1.09
Rot. Bonds3

About (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57089440) has the molecular formula C12H21N2O5S+ and a molecular weight of 305.38 g/mol. Its IUPAC name is (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57089440
Molecular FormulaC12H21N2O5S+
Molecular Weight305.38 g/mol
Exact Mass305.12
IUPAC Name(1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCNC(=O)O[C@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)C(C)CS)C1
InChIInChI=1S/C12H20N2O5S/c1-7(6-20)10(15)14(12(17)18)5-9(4-8(14)2)19-11(16)13-3/h7-9H,4-6H2,1-3H3,(H2-,13,16,17,18,20)/p+1/t7?,8-,9+,14-/m1/s1
InChIKeyZLJMMYWIZULKGY-URBFMFTOSA-O
XLogP1.09
TPSA92.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57089440) is (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is CNC(=O)O[C@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)C(C)CS)C1.
What is the InChIKey of (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is ZLJMMYWIZULKGY-URBFMFTOSA-O. The full InChI is InChI=1S/C12H20N2O5S/c1-7(6-20)10(15)14(12(17)18)5-9(4-8(14)2)19-11(16)13-3/h7-9H,4-6H2,1-3H3,(H2-,13,16,17,18,20)/p+1/t7?,8-,9+,14-/m1/s1.
What are the key properties of (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57089440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).