tert-butyl N-[3-(tert-butoxycarbonylamino)-2-cyano-propyl]carbamate

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Basic information

Standard SMILES: CC(C)(C)OC(=O)NCC(C#N)CNC(=O)OC(C)(C)C
InChIKey: NZGYKRZCFKSQDV-UHFFFAOYSA-N
Molecular formula: C14H25N3O4
Average molar mass: 299.37 g/mol
Monoisotopic mass: 299.18450629

Names & identifiers

Preferred name: tert-butyl N-[3-(tert-butoxycarbonylamino)-2-cyano-propyl]carbamate
IUPAC: tert-butyl N-[2-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

Names & synonyms

NSC655455CHEMBL1999719NZGYKRZCFKSQDV-UHFFFAOYSA-NCarbamic acid, (2-cyano-1,3-propanediyl)bis-, bis(1,1-dimethylethyl) esterNSC-655455NCI60_019248di-tert-butyl (2-cyano-1,3-propanediyl)biscarbamatetert-butyl N-[3-(tert-butoxycarbonylamino)-2-cyano-propyl]carbamate

Database identifiers

PubChem CID: 375633
ChEMBL: CHEMBL1999719

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 100 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 21
Formal charge: 0
Complexity: 380

Related reactions

2 records

New reaction record

HRID 459624As productuspto-grants-2007_03

HRID 695175As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

Compound notes

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