[2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C21H27F2NO6 — CID 144716172

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)OCC(=O)c1cc(F)ccc1F)C1(C)CCOCC1
InChIInChI=1S/C21H27F2NO6/c1-20(2,3)30-19(27)24-17(21(4)7-9-28-10-8-21)18(26)29-12-16(25)14-11-13(22)5-6-15(14)23/h5-6,11,17H,7-10,12H2,1-4H3,(H,24,27)/t17-/m0/s1
InChIKeyBGZKJZMPQAWNFA-KRWDZBQOSA-N
MW427.44 g/mol
LogP3.40
Rot. Bonds6

About [2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 144716172) has the molecular formula C21H27F2NO6 and a molecular weight of 427.44 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID144716172
Molecular FormulaC21H27F2NO6
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)OCC(=O)c1cc(F)ccc1F)C1(C)CCOCC1
InChIInChI=1S/C21H27F2NO6/c1-20(2,3)30-19(27)24-17(21(4)7-9-28-10-8-21)18(26)29-12-16(25)14-11-13(22)5-6-15(14)23/h5-6,11,17H,7-10,12H2,1-4H3,(H,24,27)/t17-/m0/s1
InChIKeyBGZKJZMPQAWNFA-KRWDZBQOSA-N
XLogP3.40
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

[2-(4-Fluorophenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547297
2-(4-fluorophenyl)-2-oxoethyl N-acetylphenylalaninate
CID 2913195
[2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-acetamidopropanoate
CID 57878637
[2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 57976543
tert-butyl N-[(1S,3S,4S)-3-fluoro-4-phenacyloxycyclohexyl]carbamate
CID 59834872
(R)-2-t-butoxycarbonylamino-5-(4-fluorophenyl)-5-oxovaleric acid ethyl ester
CID 67372163
Ethyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 67372166
ethyl(R)-2-tert-butoxycarbonylamino-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
CID 67372607
Ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
CID 67372608
ethyl (R)-2-tert-butoxycarbonylamino-5-(3,4-difluorophenyl)-5-oxovalerate
CID 67373437
Ethyl 5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 67373438
methyl (S)-2-tert-butoxycarbonylamino-5-(3,4-difluorophenyl)-5-oxopentanoate
CID 67458709

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 144716172) is [2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)N[C@@H](C(=O)OCC(=O)c1cc(F)ccc1F)C1(C)CCOCC1.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is BGZKJZMPQAWNFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27F2NO6/c1-20(2,3)30-19(27)24-17(21(4)7-9-28-10-8-21)18(26)29-12-16(25)14-11-13(22)5-6-15(14)23/h5-6,11,17H,7-10,12H2,1-4H3,(H,24,27)/t17-/m0/s1.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 427.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] (2R)-2-(4-methyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 144716172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).