tert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate

C13H21N3O4 — CID 12003021

IUPACtert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate
SMILESCC(=C/C(=O)N1CCOCC1)/N=N/C(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O4/c1-10(14-15-12(18)20-13(2,3)4)9-11(17)16-5-7-19-8-6-16/h9H,5-8H2,1-4H3/b10-9-,15-14+
InChIKeyLULYRSWOGFGSEC-PJYIHAPCSA-N
MW283.33 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate

tert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate (PubChem CID 12003021) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is tert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate
PubChem CID12003021
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Nametert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate
SMILESCC(=C/C(=O)N1CCOCC1)/N=N/C(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O4/c1-10(14-15-12(18)20-13(2,3)4)9-11(17)16-5-7-19-8-6-16/h9H,5-8H2,1-4H3/b10-9-,15-14+
InChIKeyLULYRSWOGFGSEC-PJYIHAPCSA-N
XLogP2.14
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl morpholine-4-carboxylate;propan-1-ol
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1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
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1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate?
The IUPAC name of tert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate (CID 12003021) is tert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate.
What is the SMILES notation for tert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate?
The canonical SMILES for tert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate is CC(=C/C(=O)N1CCOCC1)/N=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate?
The InChIKey is LULYRSWOGFGSEC-PJYIHAPCSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-10(14-15-12(18)20-13(2,3)4)9-11(17)16-5-7-19-8-6-16/h9H,5-8H2,1-4H3/b10-9-,15-14+.
What are the key properties of tert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate?
tert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate has a molecular weight of 283.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]iminocarbamate is sourced from PubChem (CID 12003021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).