tert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate

C17H22N4O3 — CID 136588963

IUPACtert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H22N4O3/c1-17(2,3)24-16(23)21-10-12(22)9-13(21)15-18-14(19-20-15)11-7-5-4-6-8-11/h4-8,12-13,22H,9-10H2,1-3H3,(H,18,19,20)/t12-,13+/m1/s1
InChIKeyVTSSXJMSCKNAEM-OLZOCXBDSA-N
MW330.39 g/mol
LogP2.51
Rot. Bonds2

About tert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 136588963) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID136588963
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nametert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H22N4O3/c1-17(2,3)24-16(23)21-10-12(22)9-13(21)15-18-14(19-20-15)11-7-5-4-6-8-11/h4-8,12-13,22H,9-10H2,1-3H3,(H,18,19,20)/t12-,13+/m1/s1
InChIKeyVTSSXJMSCKNAEM-OLZOCXBDSA-N
XLogP2.51
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate (CID 136588963) is tert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is VTSSXJMSCKNAEM-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-17(2,3)24-16(23)21-10-12(22)9-13(21)15-18-14(19-20-15)11-7-5-4-6-8-11/h4-8,12-13,22H,9-10H2,1-3H3,(H,18,19,20)/t12-,13+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 136588963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).