(2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid

C13H15NO4S — CID 54029940

IUPAC(2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
SMILESCC(=O)Oc1ccc(S[C@@H]2CN[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C13H15NO4S/c1-8(15)18-9-2-4-10(5-3-9)19-11-6-12(13(16)17)14-7-11/h2-5,11-12,14H,6-7H2,1H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyLEWFUPJQFXEBFD-RYUDHWBXSA-N
MW281.33 g/mol
LogP1.52
Rot. Bonds4

About (2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid (PubChem CID 54029940) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
PubChem CID54029940
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
SMILESCC(=O)Oc1ccc(S[C@@H]2CN[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C13H15NO4S/c1-8(15)18-9-2-4-10(5-3-9)19-11-6-12(13(16)17)14-7-11/h2-5,11-12,14H,6-7H2,1H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyLEWFUPJQFXEBFD-RYUDHWBXSA-N
XLogP1.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid (CID 54029940) is (2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid is CC(=O)Oc1ccc(S[C@@H]2CN[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is LEWFUPJQFXEBFD-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8(15)18-9-2-4-10(5-3-9)19-11-6-12(13(16)17)14-7-11/h2-5,11-12,14H,6-7H2,1H3,(H,16,17)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54029940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).