[(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate

C12H19NO3 — CID 177106046

IUPAC[(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)O/C=C/C(C)=O)C(C)(C)C
InChIInChI=1S/C12H19NO3/c1-6-8-13(12(3,4)5)11(15)16-9-7-10(2)14/h6-7,9H,1,8H2,2-5H3/b9-7+
InChIKeyFKVBAGAQFNMHCL-VQHVLOKHSA-N
MW225.29 g/mol
LogP2.51
Rot. Bonds4

About [(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate

[(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate (PubChem CID 177106046) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is [(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate
PubChem CID177106046
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name[(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)O/C=C/C(C)=O)C(C)(C)C
InChIInChI=1S/C12H19NO3/c1-6-8-13(12(3,4)5)11(15)16-9-7-10(2)14/h6-7,9H,1,8H2,2-5H3/b9-7+
InChIKeyFKVBAGAQFNMHCL-VQHVLOKHSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate?
The IUPAC name of [(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate (CID 177106046) is [(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate.
What is the SMILES notation for [(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate?
The canonical SMILES for [(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate is C=CCN(C(=O)O/C=C/C(C)=O)C(C)(C)C.
What is the InChIKey of [(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate?
The InChIKey is FKVBAGAQFNMHCL-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H19NO3/c1-6-8-13(12(3,4)5)11(15)16-9-7-10(2)14/h6-7,9H,1,8H2,2-5H3/b9-7+.
What are the key properties of [(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate?
[(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate has a molecular weight of 225.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate is sourced from PubChem (CID 177106046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).