tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate

C12H18F3N3O3 — CID 171803179

IUPACtert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(C(F)(F)F)o1
InChIInChI=1S/C12H18F3N3O3/c1-6(2)7(16-10(19)21-11(3,4)5)8-17-18-9(20-8)12(13,14)15/h6-7H,1-5H3,(H,16,19)/t7-/m0/s1
InChIKeyUFSVLVNVINISOH-ZETCQYMHSA-N
MW309.29 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate

tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate (PubChem CID 171803179) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate
PubChem CID171803179
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Nametert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(C(F)(F)F)o1
InChIInChI=1S/C12H18F3N3O3/c1-6(2)7(16-10(19)21-11(3,4)5)8-17-18-9(20-8)12(13,14)15/h6-7H,1-5H3,(H,16,19)/t7-/m0/s1
InChIKeyUFSVLVNVINISOH-ZETCQYMHSA-N
XLogP3.31
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate (CID 171803179) is tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(C(F)(F)F)o1.
What is the InChIKey of tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate?
The InChIKey is UFSVLVNVINISOH-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c1-6(2)7(16-10(19)21-11(3,4)5)8-17-18-9(20-8)12(13,14)15/h6-7H,1-5H3,(H,16,19)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate?
tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate has a molecular weight of 309.29 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate is sourced from PubChem (CID 171803179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).