tert-butyl N-butanimidoylcarbamate

C9H18N2O2 — CID 138962828

IUPACtert-butyl N-butanimidoylcarbamate
SMILES[H]/N=C(\CCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O2/c1-5-6-7(10)11-8(12)13-9(2,3)4/h5-6H2,1-4H3,(H2,10,11,12)
InChIKeyRRXREZAPSNUTLX-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.29
Rot. Bonds2

About tert-butyl N-butanimidoylcarbamate

tert-butyl N-butanimidoylcarbamate (PubChem CID 138962828) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is tert-butyl N-butanimidoylcarbamate.

Molecular Properties

Compound Nametert-butyl N-butanimidoylcarbamate
PubChem CID138962828
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Nametert-butyl N-butanimidoylcarbamate
SMILES[H]/N=C(\CCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O2/c1-5-6-7(10)11-8(12)13-9(2,3)4/h5-6H2,1-4H3,(H2,10,11,12)
InChIKeyRRXREZAPSNUTLX-UHFFFAOYSA-N
XLogP2.29
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butanimidoylcarbamate?
The IUPAC name of tert-butyl N-butanimidoylcarbamate (CID 138962828) is tert-butyl N-butanimidoylcarbamate.
What is the SMILES notation for tert-butyl N-butanimidoylcarbamate?
The canonical SMILES for tert-butyl N-butanimidoylcarbamate is [H]/N=C(\CCC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-butanimidoylcarbamate?
The InChIKey is RRXREZAPSNUTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-5-6-7(10)11-8(12)13-9(2,3)4/h5-6H2,1-4H3,(H2,10,11,12).
What are the key properties of tert-butyl N-butanimidoylcarbamate?
tert-butyl N-butanimidoylcarbamate has a molecular weight of 186.25 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butanimidoylcarbamate is sourced from PubChem (CID 138962828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).