tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate

C18H27F3N2O5 — CID 155634506

IUPACtert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(C(=O)NC3CC(OC(F)(F)F)C3)(CC1)OC2
InChIInChI=1S/C18H27F3N2O5/c1-15(2,3)28-14(25)23-16-4-6-17(7-5-16,26-10-16)13(24)22-11-8-12(9-11)27-18(19,20)21/h11-12H,4-10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyWSDHOZQIDGXLBL-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate

tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate (PubChem CID 155634506) has the molecular formula C18H27F3N2O5 and a molecular weight of 408.42 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
PubChem CID155634506
Molecular FormulaC18H27F3N2O5
Molecular Weight408.42 g/mol
Exact Mass408.19
IUPAC Nametert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(C(=O)NC3CC(OC(F)(F)F)C3)(CC1)OC2
InChIInChI=1S/C18H27F3N2O5/c1-15(2,3)28-14(25)23-16-4-6-17(7-5-16,26-10-16)13(24)22-11-8-12(9-11)27-18(19,20)21/h11-12H,4-10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyWSDHOZQIDGXLBL-UHFFFAOYSA-N
XLogP2.78
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate with MolForge

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Related Compounds

4-amino-N-[3-(trifluoromethoxy)cyclobutyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155254653
tert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate
CID 174264884
tert-butyl N-[(1S,2S,4S)-2-hydroxy-4-(trifluoromethoxy)cyclopentyl]carbamate
CID 169260941
tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 163279737
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate
CID 170907920
2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperidin-1-yl]acetic acid
CID 176579411
tert-butyl N-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamate
CID 155957698
tert-butyl N-[3-(tert-butylamino)cyclobutyl]carbamate
CID 134462413
N-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
CID 142528127
4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806
tert-butyl N-(3-prop-1-en-2-yloxycyclobutyl)carbamate
CID 163950000
tert-butyl N-(4-amino-1-bicyclo[2.2.1]heptanyl)carbamate;hydrochloride
CID 134819026

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate (CID 155634506) is tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate is CC(C)(C)OC(=O)NC12CCC(C(=O)NC3CC(OC(F)(F)F)C3)(CC1)OC2.
What is the InChIKey of tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The InChIKey is WSDHOZQIDGXLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O5/c1-15(2,3)28-14(25)23-16-4-6-17(7-5-16,26-10-16)13(24)22-11-8-12(9-11)27-18(19,20)21/h11-12H,4-10H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate has a molecular weight of 408.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate is sourced from PubChem (CID 155634506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).