ethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C11H18N2O5 — CID 138583360

IUPACethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCCOC(=O)/C(=C/NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C11H18N2O5/c1-5-17-9(15)7(8(12)14)6-13-10(16)18-11(2,3)4/h6H,5H2,1-4H3,(H2,12,14)(H,13,16)/b7-6+
InChIKeyRVJFVICOXIDEIX-VOTSOKGWSA-N
MW258.27 g/mol
LogP0.44
Rot. Bonds4

About ethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

ethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 138583360) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID138583360
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Nameethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCCOC(=O)/C(=C/NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C11H18N2O5/c1-5-17-9(15)7(8(12)14)6-13-10(16)18-11(2,3)4/h6H,5H2,1-4H3,(H2,12,14)(H,13,16)/b7-6+
InChIKeyRVJFVICOXIDEIX-VOTSOKGWSA-N
XLogP0.44
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 138583360) is ethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is CCOC(=O)/C(=C/NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of ethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is RVJFVICOXIDEIX-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-5-17-9(15)7(8(12)14)6-13-10(16)18-11(2,3)4/h6H,5H2,1-4H3,(H2,12,14)(H,13,16)/b7-6+.
What are the key properties of ethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
ethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 258.27 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 138583360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).