ethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate

C15H26INO4 — CID 134933979

IUPACethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
SMILESCCC[C@H](I)[C@@H](/C=C/C(=O)OCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26INO4/c1-6-8-11(16)12(9-10-13(18)20-7-2)17-14(19)21-15(3,4)5/h9-12H,6-8H2,1-5H3,(H,17,19)/b10-9+/t11-,12+/m0/s1
InChIKeyKUFIHDAGZXCVGQ-NYXKHXTOSA-N
MW411.28 g/mol
LogP3.60
Rot. Bonds7

About ethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate

ethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate (PubChem CID 134933979) has the molecular formula C15H26INO4 and a molecular weight of 411.28 g/mol. Its IUPAC name is ethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
PubChem CID134933979
Molecular FormulaC15H26INO4
Molecular Weight411.28 g/mol
Exact Mass411.09
IUPAC Nameethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
SMILESCCC[C@H](I)[C@@H](/C=C/C(=O)OCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26INO4/c1-6-8-11(16)12(9-10-13(18)20-7-2)17-14(19)21-15(3,4)5/h9-12H,6-8H2,1-5H3,(H,17,19)/b10-9+/t11-,12+/m0/s1
InChIKeyKUFIHDAGZXCVGQ-NYXKHXTOSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
CID 44320555
ethyl (E)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
CID 44320584
Ethyl (2E,4S)-7-amino-4-[(tert-butoxycarbonyl)amino]-7-oxo-2-heptenoate
CID 6479817
(e)-Ethyl 4-(t-butoxycarbonylamino)-6-methylhept-2-enoate
CID 5365141
Ethyl (2E,4S)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-pentenoate
CID 10243501
Ethyl (2E)-4-[(tert-butoxycarbonyl)amino]-6-methyl-2-heptenoate
CID 13713645
Boc-dgV-OEt
CID 10084564
Methyl (2E,4S)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-5-methyl-2-hexenoate
CID 46919142
ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 134863933
methyl (E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 156785689
(Z)-ethyl 8-(tert-butoxycarbonylamino)-2-fluorooct-2-enoate
CID 86635419
Ethyl 2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 91477970

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
The IUPAC name of ethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate (CID 134933979) is ethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate.
What is the SMILES notation for ethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
The canonical SMILES for ethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate is CCC[C@H](I)[C@@H](/C=C/C(=O)OCC)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
The InChIKey is KUFIHDAGZXCVGQ-NYXKHXTOSA-N. The full InChI is InChI=1S/C15H26INO4/c1-6-8-11(16)12(9-10-13(18)20-7-2)17-14(19)21-15(3,4)5/h9-12H,6-8H2,1-5H3,(H,17,19)/b10-9+/t11-,12+/m0/s1.
What are the key properties of ethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?
ethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate has a molecular weight of 411.28 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate is sourced from PubChem (CID 134933979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).