tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate

C27H37FN2O4 — CID 146669902

IUPACtert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate
SMILESCNC(=O)C1C2CC3CC1CC(c1ccc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cc1)(C3)C2
InChIInChI=1S/C27H37FN2O4/c1-26(2,3)34-25(32)30-15-18(14-28)16-33-22-7-5-21(6-8-22)27-11-17-9-19(12-27)23(24(31)29-4)20(10-17)13-27/h5-8,14,17,19-20,23H,9-13,15-16H2,1-4H3,(H,29,31)(H,30,32)/b18-14+
InChIKeyADFQTSPFSOABAK-NBVRZTHBSA-N
MW472.60 g/mol
LogP4.88
Rot. Bonds7

About tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate (PubChem CID 146669902) has the molecular formula C27H37FN2O4 and a molecular weight of 472.60 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate
PubChem CID146669902
Molecular FormulaC27H37FN2O4
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate
SMILESCNC(=O)C1C2CC3CC1CC(c1ccc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cc1)(C3)C2
InChIInChI=1S/C27H37FN2O4/c1-26(2,3)34-25(32)30-15-18(14-28)16-33-22-7-5-21(6-8-22)27-11-17-9-19(12-27)23(24(31)29-4)20(10-17)13-27/h5-8,14,17,19-20,23H,9-13,15-16H2,1-4H3,(H,29,31)(H,30,32)/b18-14+
InChIKeyADFQTSPFSOABAK-NBVRZTHBSA-N
XLogP4.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 146669914
tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 175366573
2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid
CID 146623640
tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(2-oxopropylcarbamoyl)-1-bicyclo[2.2.2]octanyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 161226267
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
CID 159996845
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
[(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid
CID 146623834
tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 158669826

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate (CID 146669902) is tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate is CNC(=O)C1C2CC3CC1CC(c1ccc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cc1)(C3)C2.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate?
The InChIKey is ADFQTSPFSOABAK-NBVRZTHBSA-N. The full InChI is InChI=1S/C27H37FN2O4/c1-26(2,3)34-25(32)30-15-18(14-28)16-33-22-7-5-21(6-8-22)27-11-17-9-19(12-27)23(24(31)29-4)20(10-17)13-27/h5-8,14,17,19-20,23H,9-13,15-16H2,1-4H3,(H,29,31)(H,30,32)/b18-14+.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate has a molecular weight of 472.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 146669902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).