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

C14H19N3O3S — CID 167781489

IUPAC(3S,4S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nc(C3CC3)ns2)C[C@H]1C1CCOC1
InChIInChI=1S/C14H19N3O3S/c18-13(19)11-6-17(5-10(11)9-3-4-20-7-9)14-15-12(16-21-14)8-1-2-8/h8-11H,1-7H2,(H,18,19)/t9?,10-,11+/m0/s1
InChIKeyOBOAHODSJONEHP-QXXIUIOUSA-N
MW309.39 g/mol
LogP1.59
Rot. Bonds4

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

(3S,4S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid (PubChem CID 167781489) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is (3S,4S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid
PubChem CID167781489
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name(3S,4S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nc(C3CC3)ns2)C[C@H]1C1CCOC1
InChIInChI=1S/C14H19N3O3S/c18-13(19)11-6-17(5-10(11)9-3-4-20-7-9)14-15-12(16-21-14)8-1-2-8/h8-11H,1-7H2,(H,18,19)/t9?,10-,11+/m0/s1
InChIKeyOBOAHODSJONEHP-QXXIUIOUSA-N
XLogP1.59
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid (CID 167781489) is (3S,4S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2nc(C3CC3)ns2)C[C@H]1C1CCOC1.
What is the InChIKey of (3S,4S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is OBOAHODSJONEHP-QXXIUIOUSA-N. The full InChI is InChI=1S/C14H19N3O3S/c18-13(19)11-6-17(5-10(11)9-3-4-20-7-9)14-15-12(16-21-14)8-1-2-8/h8-11H,1-7H2,(H,18,19)/t9?,10-,11+/m0/s1.
What are the key properties of (3S,4S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167781489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).