tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane

C23H29F3N4O4 — CID 142972471

IUPACtert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane
SMILESCC.CCC(NC(=O)OC(C)(C)C)c1nc2onc(C(F)(F)F)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H23F3N4O4.C2H6/c1-5-13(25-19(30)31-20(2,3)4)16-26-17-14(15(27-32-17)21(22,23)24)18(29)28(16)11-12-9-7-6-8-10-12;1-2/h6-10,13H,5,11H2,1-4H3,(H,25,30);1-2H3
InChIKeyCALDUIFMWWYNIH-UHFFFAOYSA-N
MW482.50 g/mol
LogP5.45
Rot. Bonds5

About tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane

tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane (PubChem CID 142972471) has the molecular formula C23H29F3N4O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane
PubChem CID142972471
Molecular FormulaC23H29F3N4O4
Molecular Weight482.50 g/mol
Exact Mass482.21
IUPAC Nametert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane
SMILESCC.CCC(NC(=O)OC(C)(C)C)c1nc2onc(C(F)(F)F)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H23F3N4O4.C2H6/c1-5-13(25-19(30)31-20(2,3)4)16-26-17-14(15(27-32-17)21(22,23)24)18(29)28(16)11-12-9-7-6-8-10-12;1-2/h6-10,13H,5,11H2,1-4H3,(H,25,30);1-2H3
InChIKeyCALDUIFMWWYNIH-UHFFFAOYSA-N
XLogP5.45
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane with MolForge

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Related Compounds

methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate
CID 91758250
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CID 69371451
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tert-butyl N-[1-[5-(dibenzylamino)-2-pyridinyl]propyl]carbamate
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tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate
CID 151110039
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
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tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
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CID 77201543
ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
CID 153495890
tert-butyl N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamate
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1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane (CID 142972471) is tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane is CC.CCC(NC(=O)OC(C)(C)C)c1nc2onc(C(F)(F)F)c2c(=O)n1Cc1ccccc1.
What is the InChIKey of tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane?
The InChIKey is CALDUIFMWWYNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4.C2H6/c1-5-13(25-19(30)31-20(2,3)4)16-26-17-14(15(27-32-17)21(22,23)24)18(29)28(16)11-12-9-7-6-8-10-12;1-2/h6-10,13H,5,11H2,1-4H3,(H,25,30);1-2H3.
What are the key properties of tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane?
tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane has a molecular weight of 482.50 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane is sourced from PubChem (CID 142972471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).