2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate

C11H18N2O4 — CID 53436759

IUPAC2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)ON=C(C)CC
InChIInChI=1S/C11H18N2O4/c1-5-9(4)13-17-11(15)12-6-7-16-10(14)8(2)3/h2,5-7H2,1,3-4H3,(H,12,15)
InChIKeyAILNGZQURMVSDH-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.62
Rot. Bonds6

About 2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 53436759) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID53436759
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)ON=C(C)CC
InChIInChI=1S/C11H18N2O4/c1-5-9(4)13-17-11(15)12-6-7-16-10(14)8(2)3/h2,5-7H2,1,3-4H3,(H,12,15)
InChIKeyAILNGZQURMVSDH-UHFFFAOYSA-N
XLogP1.62
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 53436759) is 2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)ON=C(C)CC.
What is the InChIKey of 2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is AILNGZQURMVSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-5-9(4)13-17-11(15)12-6-7-16-10(14)8(2)3/h2,5-7H2,1,3-4H3,(H,12,15).
What are the key properties of 2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 242.27 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 53436759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).