ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate

C19H32F2N2O6 — CID 59883060

IUPACethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate
SMILESCCOC(=O)C(C/C(F)=C(\F)CCN)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32F2N2O6/c1-8-27-15(24)14(11-13(21)12(20)9-10-22)23(16(25)28-18(2,3)4)17(26)29-19(5,6)7/h14H,8-11,22H2,1-7H3/b13-12+
InChIKeyFXRFHHHGOTYRIY-OUKQBFOZSA-N
MW422.47 g/mol
LogP3.98
Rot. Bonds7

About ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate

ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate (PubChem CID 59883060) has the molecular formula C19H32F2N2O6 and a molecular weight of 422.47 g/mol. Its IUPAC name is ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate.

Molecular Properties

Compound Nameethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate
PubChem CID59883060
Molecular FormulaC19H32F2N2O6
Molecular Weight422.47 g/mol
Exact Mass422.22
IUPAC Nameethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate
SMILESCCOC(=O)C(C/C(F)=C(\F)CCN)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32F2N2O6/c1-8-27-15(24)14(11-13(21)12(20)9-10-22)23(16(25)28-18(2,3)4)17(26)29-19(5,6)7/h14H,8-11,22H2,1-7H3/b13-12+
InChIKeyFXRFHHHGOTYRIY-OUKQBFOZSA-N
XLogP3.98
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.98
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 (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate
CID 59883076
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate
CID 72586938
ethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethoxypropanoate
CID 12968906
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
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
4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 88742479
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-azido-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11271997

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate?
The IUPAC name of ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate (CID 59883060) is ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate.
What is the SMILES notation for ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate?
The canonical SMILES for ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate is CCOC(=O)C(C/C(F)=C(\F)CCN)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate?
The InChIKey is FXRFHHHGOTYRIY-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H32F2N2O6/c1-8-27-15(24)14(11-13(21)12(20)9-10-22)23(16(25)28-18(2,3)4)17(26)29-19(5,6)7/h14H,8-11,22H2,1-7H3/b13-12+.
What are the key properties of ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate?
ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate has a molecular weight of 422.47 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate is sourced from PubChem (CID 59883060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).