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

C12H19NO3 — CID 11356552

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

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

tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate (PubChem CID 11356552) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate
PubChem CID11356552
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate
SMILESC=CCN(/C=C/C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO3/c1-6-8-13(9-7-10(2)14)11(15)16-12(3,4)5/h6-7,9H,1,8H2,2-5H3/b9-7+
InChIKeyGKEJUAWNQCOKOF-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]prop-2-enoate
CID 101189531
tert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate
CID 11737550
tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino] carbonate
CID 11380287
tert-butyl N-but-3-enoyl-N-prop-2-enylcarbamate
CID 51050847
2-[ethenyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 18784338
tert-butyl N-butan-2-yl-N-prop-2-enylcarbamate
CID 10375927
[(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate
CID 177106046
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-prop-1-enyl]amino]acetyl]-prop-2-enylamino]acetate
CID 10592229
tert-butyl N-pent-4-enoyl-N-prop-2-enylcarbamate
CID 46201500
tert-butyl N-(3-hydroxypropyl)-N-prop-2-enylcarbamate
CID 86195236
methyl N-[(1E)-3-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-N-prop-2-enylcarbamate
CID 11120045
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]prop-2-enoate
CID 10728810

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate (CID 11356552) is tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate is C=CCN(/C=C/C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate?
The InChIKey is GKEJUAWNQCOKOF-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H19NO3/c1-6-8-13(9-7-10(2)14)11(15)16-12(3,4)5/h6-7,9H,1,8H2,2-5H3/b9-7+.
What are the key properties of tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate?
tert-butyl N-[(E)-3-oxobut-1-enyl]-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 tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 11356552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).