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

C11H19N2O5S+ — CID 56991236

IUPAC(1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCNC(=O)O[C@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)CCS)C1
InChIInChI=1S/C11H18N2O5S/c1-7-5-8(18-10(15)12-2)6-13(7,11(16)17)9(14)3-4-19/h7-8H,3-6H2,1-2H3,(H2-,12,15,16,17,19)/p+1/t7-,8+,13-/m1/s1
InChIKeyYWMVQRVYMFLRGV-BFHDXFOESA-O
MW291.35 g/mol
LogP0.84
Rot. Bonds3

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

(1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56991236) has the molecular formula C11H19N2O5S+ and a molecular weight of 291.35 g/mol. Its IUPAC name is (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID56991236
Molecular FormulaC11H19N2O5S+
Molecular Weight291.35 g/mol
Exact Mass291.10
IUPAC Name(1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCNC(=O)O[C@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)CCS)C1
InChIInChI=1S/C11H18N2O5S/c1-7-5-8(18-10(15)12-2)6-13(7,11(16)17)9(14)3-4-19/h7-8H,3-6H2,1-2H3,(H2-,12,15,16,17,19)/p+1/t7-,8+,13-/m1/s1
InChIKeyYWMVQRVYMFLRGV-BFHDXFOESA-O
XLogP0.84
TPSA92.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.84
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-(3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 56991236) is (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is CNC(=O)O[C@H]1C[C@@H](C)[N@@+](C(=O)O)(C(=O)CCS)C1.
What is the InChIKey of (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is YWMVQRVYMFLRGV-BFHDXFOESA-O. The full InChI is InChI=1S/C11H18N2O5S/c1-7-5-8(18-10(15)12-2)6-13(7,11(16)17)9(14)3-4-19/h7-8H,3-6H2,1-2H3,(H2-,12,15,16,17,19)/p+1/t7-,8+,13-/m1/s1.
What are the key properties of (1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4S)-2-methyl-4-(methylcarbamoyloxy)-1-(3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 0.84, 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-(3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56991236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).