tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid

C22H23FN2O5 — CID 90232328

IUPACtert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid
SMILESCC(C)(C)N(CC(COc1ccc(F)cc1)N1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C22H23FN2O5/c1-22(2,3)24(21(28)29)12-15(13-30-16-10-8-14(23)9-11-16)25-19(26)17-6-4-5-7-18(17)20(25)27/h4-11,15H,12-13H2,1-3H3,(H,28,29)
InChIKeyDVFZKSAVRVDCSV-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.65
Rot. Bonds6

About tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid

tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid (PubChem CID 90232328) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid
PubChem CID90232328
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Nametert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid
SMILESCC(C)(C)N(CC(COc1ccc(F)cc1)N1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C22H23FN2O5/c1-22(2,3)24(21(28)29)12-15(13-30-16-10-8-14(23)9-11-16)25-19(26)17-6-4-5-7-18(17)20(25)27/h4-11,15H,12-13H2,1-3H3,(H,28,29)
InChIKeyDVFZKSAVRVDCSV-UHFFFAOYSA-N
XLogP3.65
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 973136
2-[2-(4-fluorophenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 2230352
2-[3-(2-allylphenoxy)-2-hydroxypropyl]-1H-isoindole-1,3(2H)-dione
CID 2916180
2-ethoxyphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 734115
2-[2-(3-isopropoxyphenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1262692
4-methoxyphenyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 2937346
2-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethoxy]benzonitrile
CID 934406
2-(3-Phenoxypropyl)isoindoline-1,3-dione
CID 249759
2-[2-(4-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 972604
2-[2-(4-methoxyphenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 4367024
2-{2-[(5-Methoxy-chroman-3-yl)-propyl-amino]-ethyl}-isoindole-1,3-dione; hydrochloride
CID 9977937
N-(2-Hydroxy-3-(O-tolyloxy)propyl)phthalimide
CID 609287

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid (CID 90232328) is tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid is CC(C)(C)N(CC(COc1ccc(F)cc1)N1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid?
The InChIKey is DVFZKSAVRVDCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-22(2,3)24(21(28)29)12-15(13-30-16-10-8-14(23)9-11-16)25-19(26)17-6-4-5-7-18(17)20(25)27/h4-11,15H,12-13H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid?
tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid has a molecular weight of 414.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenoxy)propyl]carbamic acid is sourced from PubChem (CID 90232328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).