tert-butyl N-(2-isocyanoethyl)-N-methylcarbamate

C9H16N2O2 — CID 82655310

IUPACtert-butyl N-(2-isocyanoethyl)-N-methylcarbamate
SMILES[C-]#[N+]CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11(5)7-6-10-4/h6-7H2,1-3,5H3
InChIKeyCUZRJPFBTYYUON-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.77
Rot. Bonds2

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

tert-butyl N-(2-isocyanoethyl)-N-methylcarbamate (PubChem CID 82655310) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is tert-butyl N-(2-isocyanoethyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-isocyanoethyl)-N-methylcarbamate
PubChem CID82655310
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nametert-butyl N-(2-isocyanoethyl)-N-methylcarbamate
SMILES[C-]#[N+]CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11(5)7-6-10-4/h6-7H2,1-3,5H3
InChIKeyCUZRJPFBTYYUON-UHFFFAOYSA-N
XLogP1.77
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(2-isocyanoethyl)-N-methylcarbamate (CID 82655310) is tert-butyl N-(2-isocyanoethyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(2-isocyanoethyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(2-isocyanoethyl)-N-methylcarbamate is [C-]#[N+]CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-isocyanoethyl)-N-methylcarbamate?
The InChIKey is CUZRJPFBTYYUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11(5)7-6-10-4/h6-7H2,1-3,5H3.
What are the key properties of tert-butyl N-(2-isocyanoethyl)-N-methylcarbamate?
tert-butyl N-(2-isocyanoethyl)-N-methylcarbamate has a molecular weight of 184.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-isocyanoethyl)-N-methylcarbamate is sourced from PubChem (CID 82655310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).