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

C9H15N3O3 — CID 14060550

IUPACtert-butyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC#N
InChIInChI=1S/C9H15N3O3/c1-9(2,3)15-8(14)12-6-7(13)11-5-4-10/h5-6H2,1-3H3,(H,11,13)(H,12,14)
InChIKeyXPPHLZBEBMODOV-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.15
Rot. Bonds3

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

tert-butyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate (PubChem CID 14060550) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is tert-butyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate
PubChem CID14060550
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Nametert-butyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC#N
InChIInChI=1S/C9H15N3O3/c1-9(2,3)15-8(14)12-6-7(13)11-5-4-10/h5-6H2,1-3H3,(H,11,13)(H,12,14)
InChIKeyXPPHLZBEBMODOV-UHFFFAOYSA-N
XLogP0.15
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate (CID 14060550) is tert-butyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCC#N.
What is the InChIKey of tert-butyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate?
The InChIKey is XPPHLZBEBMODOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-9(2,3)15-8(14)12-6-7(13)11-5-4-10/h5-6H2,1-3H3,(H,11,13)(H,12,14).
What are the key properties of tert-butyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate?
tert-butyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate has a molecular weight of 213.24 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate is sourced from PubChem (CID 14060550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).