tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate

C11H20N2O3 — CID 23548897

IUPACtert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)NC
InChIInChI=1S/C11H20N2O3/c1-6-7-8(9(14)12-5)13-10(15)16-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,12,14)(H,13,15)
InChIKeyLPWGAUSXAGGDLX-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.20
Rot. Bonds4

About tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate

tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate (PubChem CID 23548897) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate
PubChem CID23548897
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nametert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)NC
InChIInChI=1S/C11H20N2O3/c1-6-7-8(9(14)12-5)13-10(15)16-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,12,14)(H,13,15)
InChIKeyLPWGAUSXAGGDLX-UHFFFAOYSA-N
XLogP1.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate (CID 23548897) is tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate is C=CCC(NC(=O)OC(C)(C)C)C(=O)NC.
What is the InChIKey of tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is LPWGAUSXAGGDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-6-7-8(9(14)12-5)13-10(15)16-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,12,14)(H,13,15).
What are the key properties of tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate?
tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 228.29 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 23548897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).