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

C15H25N2O6S+ — CID 57006883

IUPAC(1R,2R,3S)-1-(4-acetylsulfanylpentanoyl)-2-methyl-3-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid
SMILESCNC(=O)O[C@H]1CC[N@+](C(=O)O)(C(=O)CCC(C)SC(C)=O)[C@@H]1C
InChIInChI=1S/C15H24N2O6S/c1-9(24-11(3)18)5-6-13(19)17(15(21)22)8-7-12(10(17)2)23-14(20)16-4/h9-10,12H,5-8H2,1-4H3,(H-,16,20,21,22)/p+1/t9?,10-,12+,17-/m1/s1
InChIKeyHTFLMVHAESWPLX-TWSDEPEBSA-O
MW361.44 g/mol
LogP1.97
Rot. Bonds5

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

(1R,2R,3S)-1-(4-acetylsulfanylpentanoyl)-2-methyl-3-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57006883) has the molecular formula C15H25N2O6S+ and a molecular weight of 361.44 g/mol. Its IUPAC name is (1R,2R,3S)-1-(4-acetylsulfanylpentanoyl)-2-methyl-3-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S)-1-(4-acetylsulfanylpentanoyl)-2-methyl-3-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57006883
Molecular FormulaC15H25N2O6S+
Molecular Weight361.44 g/mol
Exact Mass361.14
IUPAC Name(1R,2R,3S)-1-(4-acetylsulfanylpentanoyl)-2-methyl-3-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid
SMILESCNC(=O)O[C@H]1CC[N@+](C(=O)O)(C(=O)CCC(C)SC(C)=O)[C@@H]1C
InChIInChI=1S/C15H24N2O6S/c1-9(24-11(3)18)5-6-13(19)17(15(21)22)8-7-12(10(17)2)23-14(20)16-4/h9-10,12H,5-8H2,1-4H3,(H-,16,20,21,22)/p+1/t9?,10-,12+,17-/m1/s1
InChIKeyHTFLMVHAESWPLX-TWSDEPEBSA-O
XLogP1.97
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3S)-1-(4-acetylsulfanylpentanoyl)-2-methyl-3-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-1-(4-acetylsulfanylpentanoyl)-2-methyl-3-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,3S)-1-(4-acetylsulfanylpentanoyl)-2-methyl-3-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid (CID 57006883) is (1R,2R,3S)-1-(4-acetylsulfanylpentanoyl)-2-methyl-3-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3S)-1-(4-acetylsulfanylpentanoyl)-2-methyl-3-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,3S)-1-(4-acetylsulfanylpentanoyl)-2-methyl-3-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid is CNC(=O)O[C@H]1CC[N@+](C(=O)O)(C(=O)CCC(C)SC(C)=O)[C@@H]1C.
What is the InChIKey of (1R,2R,3S)-1-(4-acetylsulfanylpentanoyl)-2-methyl-3-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is HTFLMVHAESWPLX-TWSDEPEBSA-O. The full InChI is InChI=1S/C15H24N2O6S/c1-9(24-11(3)18)5-6-13(19)17(15(21)22)8-7-12(10(17)2)23-14(20)16-4/h9-10,12H,5-8H2,1-4H3,(H-,16,20,21,22)/p+1/t9?,10-,12+,17-/m1/s1.
What are the key properties of (1R,2R,3S)-1-(4-acetylsulfanylpentanoyl)-2-methyl-3-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,3S)-1-(4-acetylsulfanylpentanoyl)-2-methyl-3-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-1-(4-acetylsulfanylpentanoyl)-2-methyl-3-(methylcarbamoyloxy)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57006883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).