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

C23H32F3NO3 — CID 166513816

IUPACtert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)cc1)CC12CCC(CO)(CC1)CC2
InChIInChI=1S/C23H32F3NO3/c1-20(2,3)30-19(29)27(14-17-4-6-18(7-5-17)23(24,25)26)15-21-8-11-22(16-28,12-9-21)13-10-21/h4-7,28H,8-16H2,1-3H3
InChIKeyATDPGZCOAAXMJP-UHFFFAOYSA-N
MW427.51 g/mol
LogP5.78
Rot. Bonds5

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

tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 166513816) has the molecular formula C23H32F3NO3 and a molecular weight of 427.51 g/mol. Its IUPAC name is tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID166513816
Molecular FormulaC23H32F3NO3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Nametert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)cc1)CC12CCC(CO)(CC1)CC2
InChIInChI=1S/C23H32F3NO3/c1-20(2,3)30-19(29)27(14-17-4-6-18(7-5-17)23(24,25)26)15-21-8-11-22(16-28,12-9-21)13-10-21/h4-7,28H,8-16H2,1-3H3
InChIKeyATDPGZCOAAXMJP-UHFFFAOYSA-N
XLogP5.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]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-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
tert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 166513805
[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide
CID 144685183
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
CID 67186842
tert-butyl N-benzyl-N-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]carbamate
CID 163885984
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate
CID 176815797
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
methyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate
CID 22632233
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 166513816) is tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)cc1)CC12CCC(CO)(CC1)CC2.
What is the InChIKey of tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is ATDPGZCOAAXMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3NO3/c1-20(2,3)30-19(29)27(14-17-4-6-18(7-5-17)23(24,25)26)15-21-8-11-22(16-28,12-9-21)13-10-21/h4-7,28H,8-16H2,1-3H3.
What are the key properties of tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 427.51 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 166513816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).