6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate

C20H34FNO6 — CID 86678427

IUPAC6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate
SMILESCCOC(=O)/C(=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCF
InChIInChI=1S/C20H34FNO6/c1-8-26-16(23)14(10-9-13-21)11-12-15(17(24)27-19(2,3)4)22-18(25)28-20(5,6)7/h11,15H,8-10,12-13H2,1-7H3,(H,22,25)/b14-11+/t15-/m0/s1
InChIKeyZHWYWXJTWYDEHP-GOFCXVBSSA-N
MW403.49 g/mol
LogP3.85
Rot. Bonds9

About 6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate

6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate (PubChem CID 86678427) has the molecular formula C20H34FNO6 and a molecular weight of 403.49 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate
PubChem CID86678427
Molecular FormulaC20H34FNO6
Molecular Weight403.49 g/mol
Exact Mass403.24
IUPAC Name6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate
SMILESCCOC(=O)/C(=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCF
InChIInChI=1S/C20H34FNO6/c1-8-26-16(23)14(10-9-13-21)11-12-15(17(24)27-19(2,3)4)22-18(25)28-20(5,6)7/h11,15H,8-10,12-13H2,1-7H3,(H,22,25)/b14-11+/t15-/m0/s1
InChIKeyZHWYWXJTWYDEHP-GOFCXVBSSA-N
XLogP3.85
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate with MolForge

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Related Compounds

2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid
CID 123827269
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185188
methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 86710444
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate
CID 10665908
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
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

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate?
The IUPAC name of 6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate (CID 86678427) is 6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate is CCOC(=O)/C(=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCF.
What is the InChIKey of 6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate?
The InChIKey is ZHWYWXJTWYDEHP-GOFCXVBSSA-N. The full InChI is InChI=1S/C20H34FNO6/c1-8-26-16(23)14(10-9-13-21)11-12-15(17(24)27-19(2,3)4)22-18(25)28-20(5,6)7/h11,15H,8-10,12-13H2,1-7H3,(H,22,25)/b14-11+/t15-/m0/s1.
What are the key properties of 6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate?
6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate has a molecular weight of 403.49 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-ethyl (E,5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate is sourced from PubChem (CID 86678427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).