tert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate

C22H31F2NO3 — CID 166513811

IUPACtert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(F)c(F)c1)CC12CCC(CO)(CC1)CC2
InChIInChI=1S/C22H31F2NO3/c1-20(2,3)28-19(27)25(13-16-4-5-17(23)18(24)12-16)14-21-6-9-22(15-26,10-7-21)11-8-21/h4-5,12,26H,6-11,13-15H2,1-3H3
InChIKeyFHAHJNILCDQKON-UHFFFAOYSA-N
MW395.49 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate

tert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate (PubChem CID 166513811) has the molecular formula C22H31F2NO3 and a molecular weight of 395.49 g/mol. Its IUPAC name is tert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
PubChem CID166513811
Molecular FormulaC22H31F2NO3
Molecular Weight395.49 g/mol
Exact Mass395.23
IUPAC Nametert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(F)c(F)c1)CC12CCC(CO)(CC1)CC2
InChIInChI=1S/C22H31F2NO3/c1-20(2,3)28-19(27)25(13-16-4-5-17(23)18(24)12-16)14-21-6-9-22(15-26,10-7-21)11-8-21/h4-5,12,26H,6-11,13-15H2,1-3H3
InChIKeyFHAHJNILCDQKON-UHFFFAOYSA-N
XLogP5.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 166513813
tert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 166513805
tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 166513816
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate
CID 176815797
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate
CID 61066669
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate
CID 142731266
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
tert-butyl N-benzyl-N-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]carbamate
CID 163885984
tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 154662489
1-amino-N-[(3,4-difluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 119717238
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate (CID 166513811) is tert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(F)c(F)c1)CC12CCC(CO)(CC1)CC2.
What is the InChIKey of tert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate?
The InChIKey is FHAHJNILCDQKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2NO3/c1-20(2,3)28-19(27)25(13-16-4-5-17(23)18(24)12-16)14-21-6-9-22(15-26,10-7-21)11-8-21/h4-5,12,26H,6-11,13-15H2,1-3H3.
What are the key properties of tert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate?
tert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate has a molecular weight of 395.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate is sourced from PubChem (CID 166513811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).