tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate

C26H37FN2O4 — CID 175366573

IUPACtert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate
SMILESCNC(=O)C12CCCC(c3ccc(OCC(=CF)CNC(=O)OC(C)(C)C)cc3)(CC1)CC2
InChIInChI=1S/C26H37FN2O4/c1-24(2,3)33-23(31)29-17-19(16-27)18-32-21-8-6-20(7-9-21)25-10-5-11-26(14-12-25,15-13-25)22(30)28-4/h6-9,16H,5,10-15,17-18H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyRVUNZADAAKLOSP-UHFFFAOYSA-N
MW460.59 g/mol
LogP5.17
Rot. Bonds7

About tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate

tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate (PubChem CID 175366573) has the molecular formula C26H37FN2O4 and a molecular weight of 460.59 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate
PubChem CID175366573
Molecular FormulaC26H37FN2O4
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Nametert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate
SMILESCNC(=O)C12CCCC(c3ccc(OCC(=CF)CNC(=O)OC(C)(C)C)cc3)(CC1)CC2
InChIInChI=1S/C26H37FN2O4/c1-24(2,3)33-23(31)29-17-19(16-27)18-32-21-8-6-20(7-9-21)25-10-5-11-26(14-12-25,15-13-25)22(30)28-4/h6-9,16H,5,10-15,17-18H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyRVUNZADAAKLOSP-UHFFFAOYSA-N
XLogP5.17
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate (CID 175366573) is tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate is CNC(=O)C12CCCC(c3ccc(OCC(=CF)CNC(=O)OC(C)(C)C)cc3)(CC1)CC2.
What is the InChIKey of tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate?
The InChIKey is RVUNZADAAKLOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN2O4/c1-24(2,3)33-23(31)29-17-19(16-27)18-32-21-8-6-20(7-9-21)25-10-5-11-26(14-12-25,15-13-25)22(30)28-4/h6-9,16H,5,10-15,17-18H2,1-4H3,(H,28,30)(H,29,31).
What are the key properties of tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate?
tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate has a molecular weight of 460.59 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 175366573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).