ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate

C18H29F2NO7 — CID 59883076

IUPACethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate
SMILESCCOC(=O)C(C/C(F)=C(\F)CO)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29F2NO7/c1-8-26-14(23)13(9-11(19)12(20)10-22)21(15(24)27-17(2,3)4)16(25)28-18(5,6)7/h13,22H,8-10H2,1-7H3/b12-11+
InChIKeyOSUSYUQNFVAYCK-VAWYXSNFSA-N
MW409.43 g/mol
LogP3.62
Rot. Bonds6

About ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate

ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate (PubChem CID 59883076) has the molecular formula C18H29F2NO7 and a molecular weight of 409.43 g/mol. Its IUPAC name is ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate
PubChem CID59883076
Molecular FormulaC18H29F2NO7
Molecular Weight409.43 g/mol
Exact Mass409.19
IUPAC Nameethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate
SMILESCCOC(=O)C(C/C(F)=C(\F)CO)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29F2NO7/c1-8-26-14(23)13(9-11(19)12(20)10-22)21(15(24)27-17(2,3)4)16(25)28-18(5,6)7/h13,22H,8-10H2,1-7H3/b12-11+
InChIKeyOSUSYUQNFVAYCK-VAWYXSNFSA-N
XLogP3.62
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate
CID 72586938
ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate
CID 59883060
ethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethoxypropanoate
CID 12968906
ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate
CID 102120259
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11328976
7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate
CID 101202390
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11271997
2-amino-7-(1-aminoethylideneamino)-4,5-difluorohept-4-enoic acid;ethyl 7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate;ethyl 7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate;ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate;ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-isocyanohex-4-enoate;ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-ethylperoxy-4,5-difluorohex-4-enoate;ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-ethylperoxy-4-oxohexanoate;ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate
CID 159505578
4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 88742479

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate?
The IUPAC name of ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate (CID 59883076) is ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate.
What is the SMILES notation for ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate?
The canonical SMILES for ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate is CCOC(=O)C(C/C(F)=C(\F)CO)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate?
The InChIKey is OSUSYUQNFVAYCK-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H29F2NO7/c1-8-26-14(23)13(9-11(19)12(20)10-22)21(15(24)27-17(2,3)4)16(25)28-18(5,6)7/h13,22H,8-10H2,1-7H3/b12-11+.
What are the key properties of ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate?
ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate has a molecular weight of 409.43 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate is sourced from PubChem (CID 59883076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).