tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate

C12H22N2O4 — CID 19364639

IUPACtert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)N(C)OC
InChIInChI=1S/C12H22N2O4/c1-7-8-9(10(15)14(5)17-6)13-11(16)18-12(2,3)4/h7,9H,1,8H2,2-6H3,(H,13,16)
InChIKeyABXBWUPWFQLRRK-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.48
Rot. Bonds5

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

tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate (PubChem CID 19364639) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate
PubChem CID19364639
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nametert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)N(C)OC
InChIInChI=1S/C12H22N2O4/c1-7-8-9(10(15)14(5)17-6)13-11(16)18-12(2,3)4/h7,9H,1,8H2,2-6H3,(H,13,16)
InChIKeyABXBWUPWFQLRRK-UHFFFAOYSA-N
XLogP1.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate 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-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate (CID 19364639) is tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate is C=CCC(NC(=O)OC(C)(C)C)C(=O)N(C)OC.
What is the InChIKey of tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is ABXBWUPWFQLRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7-8-9(10(15)14(5)17-6)13-11(16)18-12(2,3)4/h7,9H,1,8H2,2-6H3,(H,13,16).
What are the key properties of tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate?
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 258.32 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 19364639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).