ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate

C13H23NO4 — CID 134863933

IUPACethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-17-11(15)9-7-8-10(2)14-12(16)18-13(3,4)5/h7,9-10H,6,8H2,1-5H3,(H,14,16)/b9-7+/t10-/m0/s1
InChIKeyKAZZWGPYTMHRMW-PCYYEKQGSA-N
MW257.33 g/mol
LogP2.41
Rot. Bonds5

About ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate

ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (PubChem CID 134863933) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
PubChem CID134863933
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-17-11(15)9-7-8-10(2)14-12(16)18-13(3,4)5/h7,9-10H,6,8H2,1-5H3,(H,14,16)/b9-7+/t10-/m0/s1
InChIKeyKAZZWGPYTMHRMW-PCYYEKQGSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.41
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 ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The IUPAC name of ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (CID 134863933) is ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.
What is the SMILES notation for ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The canonical SMILES for ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is CCOC(=O)/C=C/C[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The InChIKey is KAZZWGPYTMHRMW-PCYYEKQGSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-17-11(15)9-7-8-10(2)14-12(16)18-13(3,4)5/h7,9-10H,6,8H2,1-5H3,(H,14,16)/b9-7+/t10-/m0/s1.
What are the key properties of ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is sourced from PubChem (CID 134863933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).