tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate

C17H21N3O4 — CID 69318335

IUPACtert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1c1cc(-c2ccccn2)no1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)23-16(22)20-10-11(21)8-14(20)15-9-13(19-24-15)12-6-4-5-7-18-12/h4-7,9,11,14,21H,8,10H2,1-3H3/t11-,14-/m0/s1
InChIKeyTZPQKJVYBPFWGN-FZMZJTMJSA-N
MW331.37 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 69318335) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID69318335
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nametert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1c1cc(-c2ccccn2)no1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)23-16(22)20-10-11(21)8-14(20)15-9-13(19-24-15)12-6-4-5-7-18-12/h4-7,9,11,14,21H,8,10H2,1-3H3/t11-,14-/m0/s1
InChIKeyTZPQKJVYBPFWGN-FZMZJTMJSA-N
XLogP2.78
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate (CID 69318335) is tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1c1cc(-c2ccccn2)no1.
What is the InChIKey of tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is TZPQKJVYBPFWGN-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(2,3)23-16(22)20-10-11(21)8-14(20)15-9-13(19-24-15)12-6-4-5-7-18-12/h4-7,9,11,14,21H,8,10H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69318335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).