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

Ethyl 2-[benzyl(2-cyanoethyl)amino]acetate
CID 11334085
Benzyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium
CID 12130471
3-[(2,2-Dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile
CID 43430878
2-[(5-Cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
Tert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate
CID 63793391
Tert-butyl 2-[(3-cyano-5-fluorobenzyl)amino]-2-methylpropanoate
CID 66652557
Tert-butyl 2-[(4-cyano-2-fluorobenzyl)amino]-2-methylpropanoate
CID 66652709
Tert-butyl 2-[(4-cyano-2-fluorobenzyl)(methyl)amino]-3-methylbutanoate
CID 66652839
Tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoate
CID 66652893
tert-Butyl 3-tert-butoxy-2-[(4-cyano-2-fluorobenzyl)(methyl)amino]propanoate
CID 66652988
Tert-butyl 2-[(3-cyano-5-fluorobenzyl)amino]-4-methylpentanoate
CID 66653018
Tert-butyl 2-((4-cyano-2,6-difluorobenzyl)(methyl)amino)acetate
CID 66677503

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).