ethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate

C12H19N3O5 — CID 135493399

IUPACethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/C=N/N1CCOCC1)=C(\C)O
InChIInChI=1S/C12H19N3O5/c1-3-20-12(18)14-11(17)10(9(2)16)8-13-15-4-6-19-7-5-15/h8,16H,3-7H2,1-2H3,(H,14,17,18)/b10-9+,13-8+
InChIKeyWSBVXPUDACAYRD-URERACSSSA-N
MW285.30 g/mol
LogP0.41
Rot. Bonds4

About ethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate

ethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate (PubChem CID 135493399) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is ethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate
PubChem CID135493399
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Nameethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/C=N/N1CCOCC1)=C(\C)O
InChIInChI=1S/C12H19N3O5/c1-3-20-12(18)14-11(17)10(9(2)16)8-13-15-4-6-19-7-5-15/h8,16H,3-7H2,1-2H3,(H,14,17,18)/b10-9+,13-8+
InChIKeyWSBVXPUDACAYRD-URERACSSSA-N
XLogP0.41
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate (CID 135493399) is ethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate is CCOC(=O)NC(=O)C(/C=N/N1CCOCC1)=C(\C)O.
What is the InChIKey of ethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate?
The InChIKey is WSBVXPUDACAYRD-URERACSSSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-3-20-12(18)14-11(17)10(9(2)16)8-13-15-4-6-19-7-5-15/h8,16H,3-7H2,1-2H3,(H,14,17,18)/b10-9+,13-8+.
What are the key properties of ethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate?
ethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate has a molecular weight of 285.30 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate is sourced from PubChem (CID 135493399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).