methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

C10H17NO4 — CID 10775041

IUPACmethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-7-5-6-8(12)14-4/h5-6H,7H2,1-4H3,(H,11,13)/b6-5+
InChIKeyMSDZHXDAPLPIIO-AATRIKPKSA-N
MW215.25 g/mol
LogP1.24
Rot. Bonds3

About methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (PubChem CID 10775041) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
PubChem CID10775041
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Namemethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-7-5-6-8(12)14-4/h5-6H,7H2,1-4H3,(H,11,13)/b6-5+
InChIKeyMSDZHXDAPLPIIO-AATRIKPKSA-N
XLogP1.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (CID 10775041) is methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is COC(=O)/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The InChIKey is MSDZHXDAPLPIIO-AATRIKPKSA-N. The full InChI is InChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-7-5-6-8(12)14-4/h5-6H,7H2,1-4H3,(H,11,13)/b6-5+.
What are the key properties of methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate has a molecular weight of 215.25 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is sourced from PubChem (CID 10775041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).