ethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate

C17H27NO6 — CID 101209885

IUPACethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
SMILESC=C(/C=C/COC(C)=O)CC(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H27NO6/c1-7-22-15(20)14(18-16(21)24-17(4,5)6)11-12(2)9-8-10-23-13(3)19/h8-9,14H,2,7,10-11H2,1,3-6H3,(H,18,21)/b9-8+
InChIKeyYIEATPUEFZAJDR-CMDGGOBGSA-N
MW341.40 g/mol
LogP2.51
Rot. Bonds8

About ethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate

ethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate (PubChem CID 101209885) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is ethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate.

Molecular Properties

Compound Nameethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
PubChem CID101209885
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Nameethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
SMILESC=C(/C=C/COC(C)=O)CC(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H27NO6/c1-7-22-15(20)14(18-16(21)24-17(4,5)6)11-12(2)9-8-10-23-13(3)19/h8-9,14H,2,7,10-11H2,1,3-6H3,(H,18,21)/b9-8+
InChIKeyYIEATPUEFZAJDR-CMDGGOBGSA-N
XLogP2.51
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
(2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 140727813
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11831564
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135013366

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
The IUPAC name of ethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate (CID 101209885) is ethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate.
What is the SMILES notation for ethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
The canonical SMILES for ethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate is C=C(/C=C/COC(C)=O)CC(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
The InChIKey is YIEATPUEFZAJDR-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H27NO6/c1-7-22-15(20)14(18-16(21)24-17(4,5)6)11-12(2)9-8-10-23-13(3)19/h8-9,14H,2,7,10-11H2,1,3-6H3,(H,18,21)/b9-8+.
What are the key properties of ethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
ethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate has a molecular weight of 341.40 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate is sourced from PubChem (CID 101209885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).