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

C10H17N3O3 — CID 54348754

IUPACtert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCC#N
InChIInChI=1S/C10H17N3O3/c1-10(2,3)16-9(15)13-7-8(14)12-6-4-5-11/h4,6-7H2,1-3H3,(H,12,14)(H,13,15)
InChIKeyUEEHFSZORIXEIO-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.54
Rot. Bonds4

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

tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]carbamate (PubChem CID 54348754) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]carbamate
PubChem CID54348754
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Nametert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCC#N
InChIInChI=1S/C10H17N3O3/c1-10(2,3)16-9(15)13-7-8(14)12-6-4-5-11/h4,6-7H2,1-3H3,(H,12,14)(H,13,15)
InChIKeyUEEHFSZORIXEIO-UHFFFAOYSA-N
XLogP0.54
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.54
H-Bond Donors ≤ 52
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]carbamate?
The IUPAC name of tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]carbamate (CID 54348754) is tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCCC#N.
What is the InChIKey of tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]carbamate?
The InChIKey is UEEHFSZORIXEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-10(2,3)16-9(15)13-7-8(14)12-6-4-5-11/h4,6-7H2,1-3H3,(H,12,14)(H,13,15).
What are the key properties of tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]carbamate?
tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]carbamate has a molecular weight of 227.26 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 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]carbamate is sourced from PubChem (CID 54348754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).