tert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate

C18H22N4O4S — CID 67772792

IUPACtert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C18H22N4O4S/c1-18(2,3)26-17(25)22-10-12(23)9-13(22)15(24)20-16-19-14(21-27-16)11-7-5-4-6-8-11/h4-8,12-13,23H,9-10H2,1-3H3,(H,19,20,21,24)/t12-,13-/m0/s1
InChIKeyNYHKXKJHIPDMDG-STQMWFEESA-N
MW390.47 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 67772792) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID67772792
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Nametert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C18H22N4O4S/c1-18(2,3)26-17(25)22-10-12(23)9-13(22)15(24)20-16-19-14(21-27-16)11-7-5-4-6-8-11/h4-8,12-13,23H,9-10H2,1-3H3,(H,19,20,21,24)/t12-,13-/m0/s1
InChIKeyNYHKXKJHIPDMDG-STQMWFEESA-N
XLogP2.51
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 67772792) is tert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)Nc1nc(-c2ccccc2)ns1.
What is the InChIKey of tert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NYHKXKJHIPDMDG-STQMWFEESA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-18(2,3)26-17(25)22-10-12(23)9-13(22)15(24)20-16-19-14(21-27-16)11-7-5-4-6-8-11/h4-8,12-13,23H,9-10H2,1-3H3,(H,19,20,21,24)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 390.47 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-hydroxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67772792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).