tert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C26H29N3O5 — CID 102237848

IUPACtert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3)n2)COC1(C)C
InChIInChI=1S/C26H29N3O5/c1-25(2,3)34-24(30)28-21(15-33-26(28,4)5)19-14-20(29(27-19)18-9-7-6-8-10-18)17-11-12-22-23(13-17)32-16-31-22/h6-14,21H,15-16H2,1-5H3/t21-/m0/s1
InChIKeyBJNSGEOUNRNJMN-NRFANRHFSA-N
MW463.53 g/mol
LogP5.31
Rot. Bonds3

About tert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102237848) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is tert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID102237848
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Nametert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3)n2)COC1(C)C
InChIInChI=1S/C26H29N3O5/c1-25(2,3)34-24(30)28-21(15-33-26(28,4)5)19-14-20(29(27-19)18-9-7-6-8-10-18)17-11-12-22-23(13-17)32-16-31-22/h6-14,21H,15-16H2,1-5H3/t21-/m0/s1
InChIKeyBJNSGEOUNRNJMN-NRFANRHFSA-N
XLogP5.31
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 102237848) is tert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3)n2)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is BJNSGEOUNRNJMN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-25(2,3)34-24(30)28-21(15-33-26(28,4)5)19-14-20(29(27-19)18-9-7-6-8-10-18)17-11-12-22-23(13-17)32-16-31-22/h6-14,21H,15-16H2,1-5H3/t21-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102237848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).