(2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid

C8H11N3O3S — CID 142097682

IUPAC(2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1nsc(N2CCC[C@H]2C(=O)O)n1
InChIInChI=1S/C8H11N3O3S/c1-14-7-9-8(15-10-7)11-4-2-3-5(11)6(12)13/h5H,2-4H2,1H3,(H,12,13)/t5-/m0/s1
InChIKeyLGMFNGRRPJCJGH-YFKPBYRVSA-N
MW229.26 g/mol
LogP0.60
Rot. Bonds3

About (2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid (PubChem CID 142097682) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is (2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
PubChem CID142097682
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name(2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1nsc(N2CCC[C@H]2C(=O)O)n1
InChIInChI=1S/C8H11N3O3S/c1-14-7-9-8(15-10-7)11-4-2-3-5(11)6(12)13/h5H,2-4H2,1H3,(H,12,13)/t5-/m0/s1
InChIKeyLGMFNGRRPJCJGH-YFKPBYRVSA-N
XLogP0.60
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid (CID 142097682) is (2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid is COc1nsc(N2CCC[C@H]2C(=O)O)n1.
What is the InChIKey of (2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is LGMFNGRRPJCJGH-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-14-7-9-8(15-10-7)11-4-2-3-5(11)6(12)13/h5H,2-4H2,1H3,(H,12,13)/t5-/m0/s1.
What are the key properties of (2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 229.26 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methoxy-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142097682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).