tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate

C13H24N2O4 — CID 23573256

IUPACtert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate
SMILESCON(C)/C=C/C(=O)CC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-10(14-12(17)19-13(2,3)4)9-11(16)7-8-15(5)18-6/h7-8,10H,9H2,1-6H3,(H,14,17)/b8-7+
InChIKeyVLGILXVGXIRUSJ-BQYQJAHWSA-N
MW272.34 g/mol
LogP1.87
Rot. Bonds6

About tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate

tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate (PubChem CID 23573256) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate
PubChem CID23573256
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nametert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate
SMILESCON(C)/C=C/C(=O)CC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-10(14-12(17)19-13(2,3)4)9-11(16)7-8-15(5)18-6/h7-8,10H,9H2,1-6H3,(H,14,17)/b8-7+
InChIKeyVLGILXVGXIRUSJ-BQYQJAHWSA-N
XLogP1.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoate
CID 173188802
tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate
CID 177284674
tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate
CID 101058178
tert-butyl N-[4-(2-methylhydrazinyl)-4-oxobutan-2-yl]carbamate
CID 116849757
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400
(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid
CID 178200147
tert-butyl N-[(2S)-1-(methoxymethoxy)propan-2-yl]carbamate
CID 177407603
tert-butyl N-[(3R)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl]carbamate
CID 24824434
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
tert-butyl N-[(2R)-3,4-dideuterio-4-hydroxybutan-2-yl]carbamate
CID 58618391
tert-butyl N-[(2R)-1-(ethylamino)propan-2-yl]carbamate
CID 71301755

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate (CID 23573256) is tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate is CON(C)/C=C/C(=O)CC(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate?
The InChIKey is VLGILXVGXIRUSJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-10(14-12(17)19-13(2,3)4)9-11(16)7-8-15(5)18-6/h7-8,10H,9H2,1-6H3,(H,14,17)/b8-7+.
What are the key properties of tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate?
tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate has a molecular weight of 272.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate is sourced from PubChem (CID 23573256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).