tert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile

C28H37FN4O4 — CID 158671455

IUPACtert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile
SMILESCC(C)(C)OC(=O)CN.Cc1ccc(F)c(C#N)c1.Cc1ccc(NCC(=O)OC(C)(C)C)c(C#N)c1
InChIInChI=1S/C14H18N2O2.C8H6FN.C6H13NO2/c1-10-5-6-12(11(7-10)8-15)16-9-13(17)18-14(2,3)4;1-6-2-3-8(9)7(4-6)5-10;1-6(2,3)9-5(8)4-7/h5-7,16H,9H2,1-4H3;2-4H,1H3;4,7H2,1-3H3
InChIKeyIDZUPOITPWSBHI-UHFFFAOYSA-N
MW512.63 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile

tert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile (PubChem CID 158671455) has the molecular formula C28H37FN4O4 and a molecular weight of 512.63 g/mol. Its IUPAC name is tert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile.

Molecular Properties

Compound Nametert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile
PubChem CID158671455
Molecular FormulaC28H37FN4O4
Molecular Weight512.63 g/mol
Exact Mass512.28
IUPAC Nametert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile
SMILESCC(C)(C)OC(=O)CN.Cc1ccc(F)c(C#N)c1.Cc1ccc(NCC(=O)OC(C)(C)C)c(C#N)c1
InChIInChI=1S/C14H18N2O2.C8H6FN.C6H13NO2/c1-10-5-6-12(11(7-10)8-15)16-9-13(17)18-14(2,3)4;1-6-2-3-8(9)7(4-6)5-10;1-6(2,3)9-5(8)4-7/h5-7,16H,9H2,1-4H3;2-4H,1H3;4,7H2,1-3H3
InChIKeyIDZUPOITPWSBHI-UHFFFAOYSA-N
XLogP4.91
TPSA138.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile?
The IUPAC name of tert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile (CID 158671455) is tert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile.
What is the SMILES notation for tert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile?
The canonical SMILES for tert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile is CC(C)(C)OC(=O)CN.Cc1ccc(F)c(C#N)c1.Cc1ccc(NCC(=O)OC(C)(C)C)c(C#N)c1.
What is the InChIKey of tert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile?
The InChIKey is IDZUPOITPWSBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.C8H6FN.C6H13NO2/c1-10-5-6-12(11(7-10)8-15)16-9-13(17)18-14(2,3)4;1-6-2-3-8(9)7(4-6)5-10;1-6(2,3)9-5(8)4-7/h5-7,16H,9H2,1-4H3;2-4H,1H3;4,7H2,1-3H3.
What are the key properties of tert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile?
tert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile has a molecular weight of 512.63 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-aminoacetate;tert-butyl 2-(2-cyano-4-methylanilino)acetate;2-fluoro-5-methylbenzonitrile is sourced from PubChem (CID 158671455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).