tert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate

C15H20N4O3 — CID 11652420

IUPACtert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C15H20N4O3/c1-15(2,3)22-14(21)18-19(13(20)17-10-9-16)11-12-7-5-4-6-8-12/h4-8H,10-11H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyZBNPMOCJFPOVIC-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate

tert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate (PubChem CID 11652420) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is tert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate
PubChem CID11652420
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Nametert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C15H20N4O3/c1-15(2,3)22-14(21)18-19(13(20)17-10-9-16)11-12-7-5-4-6-8-12/h4-8H,10-11H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyZBNPMOCJFPOVIC-UHFFFAOYSA-N
XLogP2.16
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate?
The IUPAC name of tert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate (CID 11652420) is tert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate is CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate?
The InChIKey is ZBNPMOCJFPOVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-15(2,3)22-14(21)18-19(13(20)17-10-9-16)11-12-7-5-4-6-8-12/h4-8H,10-11H2,1-3H3,(H,17,20)(H,18,21).
What are the key properties of tert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate?
tert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate has a molecular weight of 304.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[benzyl(cyanomethylcarbamoyl)amino]carbamate is sourced from PubChem (CID 11652420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).