tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate

C12H21N3O3 — CID 86696220

IUPACtert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate
SMILESCCN(CC(=O)NCCC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O3/c1-5-15(11(17)18-12(2,3)4)9-10(16)14-8-6-7-13/h5-6,8-9H2,1-4H3,(H,14,16)
InChIKeyUZPPZPKQFZWMOH-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.27
Rot. Bonds5

About tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate

tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate (PubChem CID 86696220) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate
PubChem CID86696220
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate
SMILESCCN(CC(=O)NCCC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O3/c1-5-15(11(17)18-12(2,3)4)9-10(16)14-8-6-7-13/h5-6,8-9H2,1-4H3,(H,14,16)
InChIKeyUZPPZPKQFZWMOH-UHFFFAOYSA-N
XLogP1.27
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate (CID 86696220) is tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate is CCN(CC(=O)NCCC#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate?
The InChIKey is UZPPZPKQFZWMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-5-15(11(17)18-12(2,3)4)9-10(16)14-8-6-7-13/h5-6,8-9H2,1-4H3,(H,14,16).
What are the key properties of tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate?
tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate has a molecular weight of 255.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]-N-ethylcarbamate is sourced from PubChem (CID 86696220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).