methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate

C21H28FNO7 — CID 162417627

IUPACmethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(F)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28FNO7/c1-20(2,3)29-18(26)23(19(27)30-21(4,5)6)15(17(25)28-7)12-16(24)13-8-10-14(22)11-9-13/h8-11,15H,12H2,1-7H3
InChIKeyYDAAFDWYQANOLF-UHFFFAOYSA-N
MW425.45 g/mol
LogP4.11
Rot. Bonds5

About methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 162417627) has the molecular formula C21H28FNO7 and a molecular weight of 425.45 g/mol. Its IUPAC name is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID162417627
Molecular FormulaC21H28FNO7
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(F)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28FNO7/c1-20(2,3)29-18(26)23(19(27)30-21(4,5)6)15(17(25)28-7)12-16(24)13-8-10-14(22)11-9-13/h8-11,15H,12H2,1-7H3
InChIKeyYDAAFDWYQANOLF-UHFFFAOYSA-N
XLogP4.11
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2380919
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 3547079
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 3608531
2-(((Tert-butoxy)carbonyl)amino)-4-oxo-4-phenylbutanoic acid
CID 68826360
1-(2-Oxo-2-phenyl-acetyl)-piperidine-2-carboxylic acid methyl ester
CID 44365384
methyl (2S)-3-(4-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 177220955
methyl (2S)-2-acetamido-4-(2-fluorophenyl)-4-oxobutanoate
CID 101537423
methyl (2S)-2-acetamido-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate
CID 101537425
Tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate
CID 138963423
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate
CID 146165390
tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 146166620
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 162417628

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate (CID 162417627) is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate is COC(=O)C(CC(=O)c1ccc(F)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is YDAAFDWYQANOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO7/c1-20(2,3)29-18(26)23(19(27)30-21(4,5)6)15(17(25)28-7)12-16(24)13-8-10-14(22)11-9-13/h8-11,15H,12H2,1-7H3.
What are the key properties of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate?
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 425.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 162417627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).