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

C21H21FN2O4 — CID 90232341

IUPACtert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid
SMILESCC(C)(C)N(CC(c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C21H21FN2O4/c1-21(2,3)23(20(27)28)12-17(13-8-10-14(22)11-9-13)24-18(25)15-6-4-5-7-16(15)19(24)26/h4-11,17H,12H2,1-3H3,(H,27,28)
InChIKeyLCTZHSNUYFEEJE-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.94
Rot. Bonds4

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

tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid (PubChem CID 90232341) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid
PubChem CID90232341
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Nametert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid
SMILESCC(C)(C)N(CC(c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C21H21FN2O4/c1-21(2,3)23(20(27)28)12-17(13-8-10-14(22)11-9-13)24-18(25)15-6-4-5-7-16(15)19(24)26/h4-11,17H,12H2,1-3H3,(H,27,28)
InChIKeyLCTZHSNUYFEEJE-UHFFFAOYSA-N
XLogP3.94
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid (CID 90232341) is tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid is CC(C)(C)N(CC(c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid?
The InChIKey is LCTZHSNUYFEEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-21(2,3)23(20(27)28)12-17(13-8-10-14(22)11-9-13)24-18(25)15-6-4-5-7-16(15)19(24)26/h4-11,17H,12H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid?
tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid has a molecular weight of 384.41 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 90232341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).