(3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C13H17N3O3S — CID 120979576

IUPAC(3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nnsc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C13H17N3O3S/c1-2-10-11(20-15-14-10)12(17)16-5-8(7-3-4-7)9(6-16)13(18)19/h7-9H,2-6H2,1H3,(H,18,19)/t8-,9+/m1/s1
InChIKeyISDZISFSWKHYIH-BDAKNGLRSA-N
MW295.36 g/mol
LogP1.28
Rot. Bonds4

About (3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120979576) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120979576
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name(3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nnsc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C13H17N3O3S/c1-2-10-11(20-15-14-10)12(17)16-5-8(7-3-4-7)9(6-16)13(18)19/h7-9H,2-6H2,1H3,(H,18,19)/t8-,9+/m1/s1
InChIKeyISDZISFSWKHYIH-BDAKNGLRSA-N
XLogP1.28
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 120979576) is (3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is CCc1nnsc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ISDZISFSWKHYIH-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-2-10-11(20-15-14-10)12(17)16-5-8(7-3-4-7)9(6-16)13(18)19/h7-9H,2-6H2,1H3,(H,18,19)/t8-,9+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).