methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C17H22FNO5 — CID 166769777

IUPACmethyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)C(CCC(=O)c1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO5/c1-17(2,3)24-16(22)19-13(15(21)23-4)9-10-14(20)11-5-7-12(18)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,19,22)
InChIKeyASBRFSLMAQGQSR-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.85
Rot. Bonds6

About methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 166769777) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID166769777
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Namemethyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)C(CCC(=O)c1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO5/c1-17(2,3)24-16(22)19-13(15(21)23-4)9-10-14(20)11-5-7-12(18)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,19,22)
InChIKeyASBRFSLMAQGQSR-UHFFFAOYSA-N
XLogP2.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 176858041
ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453
methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 67370692
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoate
CID 69005362
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate
CID 169228078
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 126009742
5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69069316
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
CID 67372607

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 166769777) is methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is COC(=O)C(CCC(=O)c1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is ASBRFSLMAQGQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO5/c1-17(2,3)24-16(22)19-13(15(21)23-4)9-10-14(20)11-5-7-12(18)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,19,22).
What are the key properties of methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 339.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 166769777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).