tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate

C15H17FN2O3 — CID 19360270

IUPACtert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate
SMILESCC(=O)N(CC(=O)OC(C)(C)C)c1cc(F)ccc1C#N
InChIInChI=1S/C15H17FN2O3/c1-10(19)18(9-14(20)21-15(2,3)4)13-7-12(16)6-5-11(13)8-17/h5-7H,9H2,1-4H3
InChIKeyPYJOFBCVXDLWCC-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.39
Rot. Bonds3

About tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate

tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate (PubChem CID 19360270) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate
PubChem CID19360270
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Nametert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate
SMILESCC(=O)N(CC(=O)OC(C)(C)C)c1cc(F)ccc1C#N
InChIInChI=1S/C15H17FN2O3/c1-10(19)18(9-14(20)21-15(2,3)4)13-7-12(16)6-5-11(13)8-17/h5-7H,9H2,1-4H3
InChIKeyPYJOFBCVXDLWCC-UHFFFAOYSA-N
XLogP2.39
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 122389984
tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate
CID 11749814
methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 68729847
2-(N-acetyl-2-cyanoanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 113180657
tert-butyl 2-(2-bromo-5-fluorophenyl)acetate
CID 176515254
tert-butyl N-[2-(N-acetyl-2,4-difluoroanilino)ethyl]carbamate
CID 113063345
tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate
CID 116686984
tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate
CID 146885124
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate
CID 59029323
2-(N-acetyl-2,4-difluoroanilino)acetic acid
CID 28766218
2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile
CID 143464547

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate?
The IUPAC name of tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate (CID 19360270) is tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate.
What is the SMILES notation for tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate?
The canonical SMILES for tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate is CC(=O)N(CC(=O)OC(C)(C)C)c1cc(F)ccc1C#N.
What is the InChIKey of tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate?
The InChIKey is PYJOFBCVXDLWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-10(19)18(9-14(20)21-15(2,3)4)13-7-12(16)6-5-11(13)8-17/h5-7H,9H2,1-4H3.
What are the key properties of tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate?
tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate has a molecular weight of 292.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate is sourced from PubChem (CID 19360270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).