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

C22H32FNO3 — CID 166513805

IUPACtert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(F)c1)CC12CCC(CO)(CC1)CC2
InChIInChI=1S/C22H32FNO3/c1-20(2,3)27-19(26)24(14-17-5-4-6-18(23)13-17)15-21-7-10-22(16-25,11-8-21)12-9-21/h4-6,13,25H,7-12,14-16H2,1-3H3
InChIKeyGFEHTZOUSJYBRF-UHFFFAOYSA-N
MW377.50 g/mol
LogP4.90
Rot. Bonds5

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

tert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate (PubChem CID 166513805) has the molecular formula C22H32FNO3 and a molecular weight of 377.50 g/mol. Its IUPAC name is tert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
PubChem CID166513805
Molecular FormulaC22H32FNO3
Molecular Weight377.50 g/mol
Exact Mass377.24
IUPAC Nametert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(F)c1)CC12CCC(CO)(CC1)CC2
InChIInChI=1S/C22H32FNO3/c1-20(2,3)27-19(26)24(14-17-5-4-6-18(23)13-17)15-21-7-10-22(16-25,11-8-21)12-9-21/h4-6,13,25H,7-12,14-16H2,1-3H3
InChIKeyGFEHTZOUSJYBRF-UHFFFAOYSA-N
XLogP4.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3-fluorophenyl)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-[(3,4-difluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 166513811
tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 166513816
tert-butyl N-ethyl-N-[[2-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methyl]carbamate
CID 55700391
tert-butyl N-benzyl-N-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]carbamate
CID 163885984
tert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate
CID 123792278
tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate
CID 10794022
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
phenyl N-ethyl-N-[(3-fluorophenyl)methyl]carbamate
CID 60655409
1-(aminomethyl)-N-ethyl-N-[(3-fluorophenyl)methyl]cyclopentane-1-carboxamide
CID 81489842

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate (CID 166513805) is tert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cccc(F)c1)CC12CCC(CO)(CC1)CC2.
What is the InChIKey of tert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate?
The InChIKey is GFEHTZOUSJYBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FNO3/c1-20(2,3)27-19(26)24(14-17-5-4-6-18(23)13-17)15-21-7-10-22(16-25,11-8-21)12-9-21/h4-6,13,25H,7-12,14-16H2,1-3H3.
What are the key properties of tert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate?
tert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate has a molecular weight of 377.50 g/mol, XLogP of 4.90, 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-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate is sourced from PubChem (CID 166513805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).