tert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate

C25H30N2O3 — CID 67175922

IUPACtert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)C[C@H]1C1=NC(Cc2ccccc2)CO1
InChIInChI=1S/C25H30N2O3/c1-25(2,3)30-24(28)27-16-20(19-12-8-5-9-13-19)15-22(27)23-26-21(17-29-23)14-18-10-6-4-7-11-18/h4-13,20-22H,14-17H2,1-3H3/t20-,21?,22-/m0/s1
InChIKeyYFXLMOWBJAXAPA-NHNZYLEHSA-N
MW406.53 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate (PubChem CID 67175922) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate
PubChem CID67175922
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Nametert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)C[C@H]1C1=NC(Cc2ccccc2)CO1
InChIInChI=1S/C25H30N2O3/c1-25(2,3)30-24(28)27-16-20(19-12-8-5-9-13-19)15-22(27)23-26-21(17-29-23)14-18-10-6-4-7-11-18/h4-13,20-22H,14-17H2,1-3H3/t20-,21?,22-/m0/s1
InChIKeyYFXLMOWBJAXAPA-NHNZYLEHSA-N
XLogP4.82
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate (CID 67175922) is tert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)C[C@H]1C1=NC(Cc2ccccc2)CO1.
What is the InChIKey of tert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is YFXLMOWBJAXAPA-NHNZYLEHSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-25(2,3)30-24(28)27-16-20(19-12-8-5-9-13-19)15-22(27)23-26-21(17-29-23)14-18-10-6-4-7-11-18/h4-13,20-22H,14-17H2,1-3H3/t20-,21?,22-/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67175922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).