tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate

C11H20N2O3 — CID 87166712

IUPACtert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate
SMILESC=CCC(C(N)=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O3/c1-6-7-8(9(12)14)13(5)10(15)16-11(2,3)4/h6,8H,1,7H2,2-5H3,(H2,12,14)
InChIKeyQGTJGMKLPSOLFM-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.28
Rot. Bonds4

About tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate

tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate (PubChem CID 87166712) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate
PubChem CID87166712
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nametert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate
SMILESC=CCC(C(N)=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O3/c1-6-7-8(9(12)14)13(5)10(15)16-11(2,3)4/h6,8H,1,7H2,2-5H3,(H2,12,14)
InChIKeyQGTJGMKLPSOLFM-UHFFFAOYSA-N
XLogP1.28
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate (CID 87166712) is tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate is C=CCC(C(N)=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate?
The InChIKey is QGTJGMKLPSOLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-6-7-8(9(12)14)13(5)10(15)16-11(2,3)4/h6,8H,1,7H2,2-5H3,(H2,12,14).
What are the key properties of tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate?
tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate has a molecular weight of 228.29 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-amino-1-oxopent-4-en-2-yl)-N-methylcarbamate is sourced from PubChem (CID 87166712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).