tert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate

C17H22FN5O2 — CID 165174545

IUPACtert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCF)Cc1ccc(-c2nncnn2)cc1
InChIInChI=1S/C17H22FN5O2/c1-17(2,3)25-15(24)11-23(9-8-18)10-13-4-6-14(7-5-13)16-21-19-12-20-22-16/h4-7,12H,8-11H2,1-3H3
InChIKeyMWTZTBCLJXXDDU-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.05
Rot. Bonds7

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

tert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate (PubChem CID 165174545) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate
PubChem CID165174545
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Nametert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCF)Cc1ccc(-c2nncnn2)cc1
InChIInChI=1S/C17H22FN5O2/c1-17(2,3)25-15(24)11-23(9-8-18)10-13-4-6-14(7-5-13)16-21-19-12-20-22-16/h4-7,12H,8-11H2,1-3H3
InChIKeyMWTZTBCLJXXDDU-UHFFFAOYSA-N
XLogP2.05
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate?
The IUPAC name of tert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate (CID 165174545) is tert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate is CC(C)(C)OC(=O)CN(CCF)Cc1ccc(-c2nncnn2)cc1.
What is the InChIKey of tert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate?
The InChIKey is MWTZTBCLJXXDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-17(2,3)25-15(24)11-23(9-8-18)10-13-4-6-14(7-5-13)16-21-19-12-20-22-16/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate?
tert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate has a molecular weight of 347.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate is sourced from PubChem (CID 165174545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).