tert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate

C12H20N2O2 — CID 141452229

IUPACtert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate
SMILESCC(C)(C#N)/C=C/NCC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-11(2,3)16-10(15)8-14-7-6-12(4,5)9-13/h6-7,14H,8H2,1-5H3/b7-6+
InChIKeyFGOMEDNDLSHYTR-VOTSOKGWSA-N
MW224.30 g/mol
LogP1.98
Rot. Bonds4

About tert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate

tert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate (PubChem CID 141452229) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate
PubChem CID141452229
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate
SMILESCC(C)(C#N)/C=C/NCC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-11(2,3)16-10(15)8-14-7-6-12(4,5)9-13/h6-7,14H,8H2,1-5H3/b7-6+
InChIKeyFGOMEDNDLSHYTR-VOTSOKGWSA-N
XLogP1.98
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate (CID 141452229) is tert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate is CC(C)(C#N)/C=C/NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate?
The InChIKey is FGOMEDNDLSHYTR-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-11(2,3)16-10(15)8-14-7-6-12(4,5)9-13/h6-7,14H,8H2,1-5H3/b7-6+.
What are the key properties of tert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate?
tert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate has a molecular weight of 224.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(E)-3-cyano-3-methylbut-1-enyl]amino]acetate is sourced from PubChem (CID 141452229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).