tert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate

C19H23F3N4O5 — CID 124848936

IUPACtert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1noc(CCCC(N)=O)n1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C19H23F3N4O5/c1-18(2,3)30-17(28)25-15(11-7-4-5-8-12(11)29-19(20,21)22)16-24-14(31-26-16)10-6-9-13(23)27/h4-5,7-8,15H,6,9-10H2,1-3H3,(H2,23,27)(H,25,28)/t15-/m0/s1
InChIKeyNSGXXNRGNACKOC-HNNXBMFYSA-N
MW444.41 g/mol
LogP3.39
Rot. Bonds8

About tert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate

tert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 124848936) has the molecular formula C19H23F3N4O5 and a molecular weight of 444.41 g/mol. Its IUPAC name is tert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID124848936
Molecular FormulaC19H23F3N4O5
Molecular Weight444.41 g/mol
Exact Mass444.16
IUPAC Nametert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1noc(CCCC(N)=O)n1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C19H23F3N4O5/c1-18(2,3)30-17(28)25-15(11-7-4-5-8-12(11)29-19(20,21)22)16-24-14(31-26-16)10-6-9-13(23)27/h4-5,7-8,15H,6,9-10H2,1-3H3,(H2,23,27)(H,25,28)/t15-/m0/s1
InChIKeyNSGXXNRGNACKOC-HNNXBMFYSA-N
XLogP3.39
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate (CID 124848936) is tert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1noc(CCCC(N)=O)n1)c1ccccc1OC(F)(F)F.
What is the InChIKey of tert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is NSGXXNRGNACKOC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23F3N4O5/c1-18(2,3)30-17(28)25-15(11-7-4-5-8-12(11)29-19(20,21)22)16-24-14(31-26-16)10-6-9-13(23)27/h4-5,7-8,15H,6,9-10H2,1-3H3,(H2,23,27)(H,25,28)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate?
tert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 444.41 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[5-(4-amino-4-oxobutyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 124848936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).