tert-butyl N-(2-isocyanoethyl)carbamate

C8H14N2O2 — CID 2757217

IUPACtert-butyl N-(2-isocyanoethyl)carbamate
SMILES[C-]#[N+]CCNC(=O)OC(C)(C)C
InChIInChI=1S/C8H14N2O2/c1-8(2,3)12-7(11)10-6-5-9-4/h5-6H2,1-3H3,(H,10,11)
InChIKeyAOPWQDKNHIBIRD-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.43
Rot. Bonds2

About tert-butyl N-(2-isocyanoethyl)carbamate

tert-butyl N-(2-isocyanoethyl)carbamate (PubChem CID 2757217) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is tert-butyl N-(2-isocyanoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-isocyanoethyl)carbamate
PubChem CID2757217
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Nametert-butyl N-(2-isocyanoethyl)carbamate
SMILES[C-]#[N+]CCNC(=O)OC(C)(C)C
InChIInChI=1S/C8H14N2O2/c1-8(2,3)12-7(11)10-6-5-9-4/h5-6H2,1-3H3,(H,10,11)
InChIKeyAOPWQDKNHIBIRD-UHFFFAOYSA-N
XLogP1.43
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-isocyanoethyl)carbamate?
The IUPAC name of tert-butyl N-(2-isocyanoethyl)carbamate (CID 2757217) is tert-butyl N-(2-isocyanoethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-isocyanoethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-isocyanoethyl)carbamate is [C-]#[N+]CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-isocyanoethyl)carbamate?
The InChIKey is AOPWQDKNHIBIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-8(2,3)12-7(11)10-6-5-9-4/h5-6H2,1-3H3,(H,10,11).
What are the key properties of tert-butyl N-(2-isocyanoethyl)carbamate?
tert-butyl N-(2-isocyanoethyl)carbamate has a molecular weight of 170.21 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-isocyanoethyl)carbamate is sourced from PubChem (CID 2757217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).