ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate

C14H24INO4 — CID 11784266

IUPACethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
SMILESCCOC(=O)/C=C\CC[C@@H](CI)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24INO4/c1-5-19-12(17)9-7-6-8-11(10-15)16-13(18)20-14(2,3)4/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,18)/b9-7-/t11-/m0/s1
InChIKeyBIJLFGDBTWNBSM-DVBBHNHCSA-N
MW397.25 g/mol
LogP3.21
Rot. Bonds7

About ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate

ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate (PubChem CID 11784266) has the molecular formula C14H24INO4 and a molecular weight of 397.25 g/mol. Its IUPAC name is ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
PubChem CID11784266
Molecular FormulaC14H24INO4
Molecular Weight397.25 g/mol
Exact Mass397.08
IUPAC Nameethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
SMILESCCOC(=O)/C=C\CC[C@@H](CI)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24INO4/c1-5-19-12(17)9-7-6-8-11(10-15)16-13(18)20-14(2,3)4/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,18)/b9-7-/t11-/m0/s1
InChIKeyBIJLFGDBTWNBSM-DVBBHNHCSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 53.21
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

7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid
CID 123357313
tert-butyl N-(1-iodopentan-2-yl)carbamate
CID 130004386
ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 132565041
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 165352188
tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate
CID 88586039
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10243501
ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 134841702
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118280254
4-O-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] 1-O-ethyl (E)-but-2-enedioate;(E)-4-ethoxy-4-oxobut-2-enoic acid
CID 54584140
ethyl (E)-5-iodopent-2-enoate
CID 88671590
tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate
CID 101033038

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The IUPAC name of ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate (CID 11784266) is ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate.
What is the SMILES notation for ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The canonical SMILES for ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate is CCOC(=O)/C=C\CC[C@@H](CI)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The InChIKey is BIJLFGDBTWNBSM-DVBBHNHCSA-N. The full InChI is InChI=1S/C14H24INO4/c1-5-19-12(17)9-7-6-8-11(10-15)16-13(18)20-14(2,3)4/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,18)/b9-7-/t11-/m0/s1.
What are the key properties of ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate has a molecular weight of 397.25 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate is sourced from PubChem (CID 11784266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).