ethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

C15H24BrNO6 — CID 134834927

IUPACethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
SMILESCCOC(=O)C(C/C=C\COC(=O)CBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24BrNO6/c1-5-21-13(19)11(17-14(20)23-15(2,3)4)8-6-7-9-22-12(18)10-16/h6-7,11H,5,8-10H2,1-4H3,(H,17,20)/b7-6-
InChIKeyCUSDOPOHMUXWAO-SREVYHEPSA-N
MW394.26 g/mol
LogP2.33
Rot. Bonds8

About ethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

ethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (PubChem CID 134834927) has the molecular formula C15H24BrNO6 and a molecular weight of 394.26 g/mol. Its IUPAC name is ethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
PubChem CID134834927
Molecular FormulaC15H24BrNO6
Molecular Weight394.26 g/mol
Exact Mass393.08
IUPAC Nameethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
SMILESCCOC(=O)C(C/C=C\COC(=O)CBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24BrNO6/c1-5-21-13(19)11(17-14(20)23-15(2,3)4)8-6-7-9-22-12(18)10-16/h6-7,11H,5,8-10H2,1-4H3,(H,17,20)/b7-6-
InChIKeyCUSDOPOHMUXWAO-SREVYHEPSA-N
XLogP2.33
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The IUPAC name of ethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (CID 134834927) is ethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.
What is the SMILES notation for ethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The canonical SMILES for ethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is CCOC(=O)C(C/C=C\COC(=O)CBr)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The InChIKey is CUSDOPOHMUXWAO-SREVYHEPSA-N. The full InChI is InChI=1S/C15H24BrNO6/c1-5-21-13(19)11(17-14(20)23-15(2,3)4)8-6-7-9-22-12(18)10-16/h6-7,11H,5,8-10H2,1-4H3,(H,17,20)/b7-6-.
What are the key properties of ethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
ethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate has a molecular weight of 394.26 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-(2-bromoacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is sourced from PubChem (CID 134834927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).