tert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C23H32FN5O5 — CID 165174569

IUPACtert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1ccc(-c2nncnn2)cc1OCCF
InChIInChI=1S/C23H32FN5O5/c1-22(2,3)33-19(30)13-29(14-20(31)34-23(4,5)6)12-17-8-7-16(11-18(17)32-10-9-24)21-27-25-15-26-28-21/h7-8,11,15H,9-10,12-14H2,1-6H3
InChIKeyUEMOUPJNTRIGLD-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.77
Rot. Bonds10

About tert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 165174569) has the molecular formula C23H32FN5O5 and a molecular weight of 477.54 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
PubChem CID165174569
Molecular FormulaC23H32FN5O5
Molecular Weight477.54 g/mol
Exact Mass477.24
IUPAC Nametert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1ccc(-c2nncnn2)cc1OCCF
InChIInChI=1S/C23H32FN5O5/c1-22(2,3)33-19(30)13-29(14-20(31)34-23(4,5)6)12-17-8-7-16(11-18(17)32-10-9-24)21-27-25-15-26-28-21/h7-8,11,15H,9-10,12-14H2,1-6H3
InChIKeyUEMOUPJNTRIGLD-UHFFFAOYSA-N
XLogP2.77
TPSA116.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 165174569) is tert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1ccc(-c2nncnn2)cc1OCCF.
What is the InChIKey of tert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is UEMOUPJNTRIGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O5/c1-22(2,3)33-19(30)13-29(14-20(31)34-23(4,5)6)12-17-8-7-16(11-18(17)32-10-9-24)21-27-25-15-26-28-21/h7-8,11,15H,9-10,12-14H2,1-6H3.
What are the key properties of tert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 477.54 g/mol, XLogP of 2.77, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 165174569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).