tert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate

C46H66F6N2O12 — CID 162132021

IUPACtert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCCC(F)(F)C(NC(=O)OCc1ccccc1)C(O)C(=O)OC(C)(C)C.CCC(F)(F)C(O)C(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.CCC(F)(F)C=CC(=O)OC(C)(C)C
InChIInChI=1S/2C18H25F2NO5.C10H16F2O2/c1-5-18(19,20)14(13(22)15(23)26-17(2,3)4)21-16(24)25-11-12-9-7-6-8-10-12;1-5-18(19,20)14(22)13(15(23)26-17(2,3)4)21-16(24)25-11-12-9-7-6-8-10-12;1-5-10(11,12)7-6-8(13)14-9(2,3)4/h2*6-10,13-14,22H,5,11H2,1-4H3,(H,21,24);6-7H,5H2,1-4H3
InChIKeyZIUARYBRXJIZRK-UHFFFAOYSA-N
MW953.02 g/mol
LogP8.99
Rot. Bonds17

About tert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate

tert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 162132021) has the molecular formula C46H66F6N2O12 and a molecular weight of 953.02 g/mol. Its IUPAC name is tert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID162132021
Molecular FormulaC46H66F6N2O12
Molecular Weight953.02 g/mol
Exact Mass952.45
IUPAC Nametert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCCC(F)(F)C(NC(=O)OCc1ccccc1)C(O)C(=O)OC(C)(C)C.CCC(F)(F)C(O)C(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.CCC(F)(F)C=CC(=O)OC(C)(C)C
InChIInChI=1S/2C18H25F2NO5.C10H16F2O2/c1-5-18(19,20)14(13(22)15(23)26-17(2,3)4)21-16(24)25-11-12-9-7-6-8-10-12;1-5-18(19,20)14(22)13(15(23)26-17(2,3)4)21-16(24)25-11-12-9-7-6-8-10-12;1-5-10(11,12)7-6-8(13)14-9(2,3)4/h2*6-10,13-14,22H,5,11H2,1-4H3,(H,21,24);6-7H,5H2,1-4H3
InChIKeyZIUARYBRXJIZRK-UHFFFAOYSA-N
XLogP8.99
TPSA196.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.02
LogP ≤ 58.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate
CID 155589062
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 67265797
benzyl N-[(2S,3R)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxobutan-2-yl]carbamate
CID 131878189
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate
CID 101220368
tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10574846

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of tert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate (CID 162132021) is tert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for tert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for tert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate is CCC(F)(F)C(NC(=O)OCc1ccccc1)C(O)C(=O)OC(C)(C)C.CCC(F)(F)C(O)C(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.CCC(F)(F)C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is ZIUARYBRXJIZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H25F2NO5.C10H16F2O2/c1-5-18(19,20)14(13(22)15(23)26-17(2,3)4)21-16(24)25-11-12-9-7-6-8-10-12;1-5-18(19,20)14(22)13(15(23)26-17(2,3)4)21-16(24)25-11-12-9-7-6-8-10-12;1-5-10(11,12)7-6-8(13)14-9(2,3)4/h2*6-10,13-14,22H,5,11H2,1-4H3,(H,21,24);6-7H,5H2,1-4H3.
What are the key properties of tert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate?
tert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 953.02 g/mol, XLogP of 8.99, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 162132021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).