tert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate

C16H20F2N2O2 — CID 165174557

IUPACtert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCF)Cc1cc(F)cc(C#N)c1
InChIInChI=1S/C16H20F2N2O2/c1-16(2,3)22-15(21)11-20(5-4-17)10-13-6-12(9-19)7-14(18)8-13/h6-8H,4-5,10-11H2,1-3H3
InChIKeyOCVPRKSTQVFFGD-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.81
Rot. Bonds6

About tert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate

tert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate (PubChem CID 165174557) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is tert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate
PubChem CID165174557
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Nametert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCF)Cc1cc(F)cc(C#N)c1
InChIInChI=1S/C16H20F2N2O2/c1-16(2,3)22-15(21)11-20(5-4-17)10-13-6-12(9-19)7-14(18)8-13/h6-8H,4-5,10-11H2,1-3H3
InChIKeyOCVPRKSTQVFFGD-UHFFFAOYSA-N
XLogP2.81
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate
CID 163733244
tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate
CID 123308600
tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-2-methylpropanoate
CID 66652557
tert-butyl 2-[2-fluoroethyl-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetate
CID 165174545
tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate
CID 86866922
tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
CID 86651093
tert-butyl 2-[2,2-dimethylpropyl(propyl)amino]acetate
CID 159831109
3-fluoro-5-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106635781
tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate
CID 169467509
tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate
CID 19360270
3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160928927
3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile
CID 112659601

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate (CID 165174557) is tert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate is CC(C)(C)OC(=O)CN(CCF)Cc1cc(F)cc(C#N)c1.
What is the InChIKey of tert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate?
The InChIKey is OCVPRKSTQVFFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O2/c1-16(2,3)22-15(21)11-20(5-4-17)10-13-6-12(9-19)7-14(18)8-13/h6-8H,4-5,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate?
tert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate has a molecular weight of 310.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-cyano-5-fluorophenyl)methyl-(2-fluoroethyl)amino]acetate is sourced from PubChem (CID 165174557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).