tert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate

C28H40FNO6 — CID 145073978

IUPACtert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate
SMILESCC(C)(C)OC(N)=O.COC(=O)CCCOC(Cc1ccc(F)cc1)CC(C)OCc1ccccc1
InChIInChI=1S/C23H29FO4.C5H11NO2/c1-18(28-17-20-7-4-3-5-8-20)15-22(27-14-6-9-23(25)26-2)16-19-10-12-21(24)13-11-19;1-5(2,3)8-4(6)7/h3-5,7-8,10-13,18,22H,6,9,14-17H2,1-2H3;1-3H3,(H2,6,7)
InChIKeyJRWUGXMPGJOSBT-UHFFFAOYSA-N
MW505.63 g/mol
LogP5.58
Rot. Bonds12

About tert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate

tert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate (PubChem CID 145073978) has the molecular formula C28H40FNO6 and a molecular weight of 505.63 g/mol. Its IUPAC name is tert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate.

Molecular Properties

Compound Nametert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate
PubChem CID145073978
Molecular FormulaC28H40FNO6
Molecular Weight505.63 g/mol
Exact Mass505.28
IUPAC Nametert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate
SMILESCC(C)(C)OC(N)=O.COC(=O)CCCOC(Cc1ccc(F)cc1)CC(C)OCc1ccccc1
InChIInChI=1S/C23H29FO4.C5H11NO2/c1-18(28-17-20-7-4-3-5-8-20)15-22(27-14-6-9-23(25)26-2)16-19-10-12-21(24)13-11-19;1-5(2,3)8-4(6)7/h3-5,7-8,10-13,18,22H,6,9,14-17H2,1-2H3;1-3H3,(H2,6,7)
InChIKeyJRWUGXMPGJOSBT-UHFFFAOYSA-N
XLogP5.58
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate
CID 145114963
benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate
CID 138698596
benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid
CID 143560152
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 46211901
methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 67423761
benzyl carbamate;tert-butyl 3-fluoropropanoate
CID 142900650
methyl 4-[1-(4-fluorophenyl)propan-2-ylsulfamoyl]butanoate
CID 62995687
[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate
CID 142213101
(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 164605041
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
benzyl 2-benzyl-5-phenylmethoxyhexanoate
CID 176961761

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate?
The IUPAC name of tert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate (CID 145073978) is tert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate.
What is the SMILES notation for tert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate?
The canonical SMILES for tert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate is CC(C)(C)OC(N)=O.COC(=O)CCCOC(Cc1ccc(F)cc1)CC(C)OCc1ccccc1.
What is the InChIKey of tert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate?
The InChIKey is JRWUGXMPGJOSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO4.C5H11NO2/c1-18(28-17-20-7-4-3-5-8-20)15-22(27-14-6-9-23(25)26-2)16-19-10-12-21(24)13-11-19;1-5(2,3)8-4(6)7/h3-5,7-8,10-13,18,22H,6,9,14-17H2,1-2H3;1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate?
tert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate has a molecular weight of 505.63 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate is sourced from PubChem (CID 145073978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).