(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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Related Compounds

(3S)-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124512511
2-[1-(4-ethylthiadiazole-5-carbonyl)piperidin-3-yl]acetic acid
CID 65206136
(3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978774
[(3aR,4R,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 110139014
[4-(bromomethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 80678099
(4-ethylthiadiazol-5-yl)-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 95583727
3-ethyl-1-(4-ethylthiadiazole-5-carbonyl)piperidin-4-one
CID 114508168
1-(4-methylthiadiazole-5-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918213
(4-ethylthiadiazol-5-yl)-[(2S)-2-(furan-2-yl)morpholin-4-yl]methanone
CID 124609222
1-(4-propylthiadiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 65206261
(4-ethylthiadiazol-5-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543322
(4-ethylthiadiazol-5-yl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 56816447

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).