(2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid

C11H13NO2S — CID 71751645

IUPAC(2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
SMILES[2H]c1c([2H])c([2H])c(S[C@@H]2CN[C@H](C(=O)O)C2)c([2H])c1[2H]
InChIInChI=1S/C11H13NO2S/c13-11(14)10-6-9(7-12-10)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10-/m0/s1/i1D,2D,3D,4D,5D
InChIKeyPCIUUPKYZVILEM-PLGYOIJJSA-N
MW228.33 g/mol
LogP1.59
Rot. Bonds3

About (2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid

(2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid (PubChem CID 71751645) has the molecular formula C11H13NO2S and a molecular weight of 228.33 g/mol. Its IUPAC name is (2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
PubChem CID71751645
Molecular FormulaC11H13NO2S
Molecular Weight228.33 g/mol
Exact Mass228.10
IUPAC Name(2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
SMILES[2H]c1c([2H])c([2H])c(S[C@@H]2CN[C@H](C(=O)O)C2)c([2H])c1[2H]
InChIInChI=1S/C11H13NO2S/c13-11(14)10-6-9(7-12-10)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10-/m0/s1/i1D,2D,3D,4D,5D
InChIKeyPCIUUPKYZVILEM-PLGYOIJJSA-N
XLogP1.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid (CID 71751645) is (2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid is [2H]c1c([2H])c([2H])c(S[C@@H]2CN[C@H](C(=O)O)C2)c([2H])c1[2H].
What is the InChIKey of (2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is PCIUUPKYZVILEM-PLGYOIJJSA-N. The full InChI is InChI=1S/C11H13NO2S/c13-11(14)10-6-9(7-12-10)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10-/m0/s1/i1D,2D,3D,4D,5D.
What are the key properties of (2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 228.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71751645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).