methyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

C13H22INO4 — CID 134888470

IUPACmethyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESCOC(=O)C[C@@H](C)[C@H](/C=C/I)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22INO4/c1-9(8-11(16)18-5)10(6-7-14)15-12(17)19-13(2,3)4/h6-7,9-10H,8H2,1-5H3,(H,15,17)/b7-6+/t9-,10+/m1/s1
InChIKeyWXHVKYXUYIPFBO-YJOJJWFDSA-N
MW383.23 g/mol
LogP3.03
Rot. Bonds5

About methyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

methyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (PubChem CID 134888470) has the molecular formula C13H22INO4 and a molecular weight of 383.23 g/mol. Its IUPAC name is methyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
PubChem CID134888470
Molecular FormulaC13H22INO4
Molecular Weight383.23 g/mol
Exact Mass383.06
IUPAC Namemethyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESCOC(=O)C[C@@H](C)[C@H](/C=C/I)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22INO4/c1-9(8-11(16)18-5)10(6-7-14)15-12(17)19-13(2,3)4/h6-7,9-10H,8H2,1-5H3,(H,15,17)/b7-6+/t9-,10+/m1/s1
InChIKeyWXHVKYXUYIPFBO-YJOJJWFDSA-N
XLogP3.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate with MolForge

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Related Compounds

methyl (1S,4R)-4-(((tert-butoxy)carbonyl)amino)cyclopent-2-ene-1-carboxylate
CID 9964776
(1R,4S)-methyl 4-(tert-butoxycarbonylamino)cyclopent-2-enecarboxylate
CID 10610130
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10966734
Methyl 4-((tert-butoxycarbonyl)amino)cyclopent-2-enecarboxylate
CID 15451176
5-Hexenoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-
CID 14506251
methyl (E,3R,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-trimethylstannylhex-5-enoate
CID 134904705
methyl (1R,4S)-1-(3-iodopropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 134951988
(1S,4S)-4-(tert-Butyloxycarbonylamino)-2-cyclopentene-1-carboxylic acid methyl ester
CID 9859604
Methyl 4-[(tert-butoxycarbonyl)amino]-5,6-heptadienoate
CID 13264538
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 59319497
methyl (1R,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 59710822
methyl (1S,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 59710835

Frequently Asked Questions

What is the IUPAC name of methyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The IUPAC name of methyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (CID 134888470) is methyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.
What is the SMILES notation for methyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The canonical SMILES for methyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is COC(=O)C[C@@H](C)[C@H](/C=C/I)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The InChIKey is WXHVKYXUYIPFBO-YJOJJWFDSA-N. The full InChI is InChI=1S/C13H22INO4/c1-9(8-11(16)18-5)10(6-7-14)15-12(17)19-13(2,3)4/h6-7,9-10H,8H2,1-5H3,(H,15,17)/b7-6+/t9-,10+/m1/s1.
What are the key properties of methyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
methyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate has a molecular weight of 383.23 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R,4R)-6-iodo-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is sourced from PubChem (CID 134888470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).