[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid

C14H19F3N2O5 — CID 155254765

IUPAC[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
SMILESO=C(O)NC12CCC(C(=O)NC3CC(OC(F)(F)F)C3)(CC1)OC2
InChIInChI=1S/C14H19F3N2O5/c15-14(16,17)24-9-5-8(6-9)18-10(20)13-3-1-12(2-4-13,7-23-13)19-11(21)22/h8-9,19H,1-7H2,(H,18,20)(H,21,22)
InChIKeyQGOLVNCIGHUOFI-UHFFFAOYSA-N
MW352.31 g/mol
LogP1.52
Rot. Bonds4

About [1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid

[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid (PubChem CID 155254765) has the molecular formula C14H19F3N2O5 and a molecular weight of 352.31 g/mol. Its IUPAC name is [1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
PubChem CID155254765
Molecular FormulaC14H19F3N2O5
Molecular Weight352.31 g/mol
Exact Mass352.12
IUPAC Name[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
SMILESO=C(O)NC12CCC(C(=O)NC3CC(OC(F)(F)F)C3)(CC1)OC2
InChIInChI=1S/C14H19F3N2O5/c15-14(16,17)24-9-5-8(6-9)18-10(20)13-3-1-12(2-4-13,7-23-13)19-11(21)22/h8-9,19H,1-7H2,(H,18,20)(H,21,22)
InChIKeyQGOLVNCIGHUOFI-UHFFFAOYSA-N
XLogP1.52
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The IUPAC name of [1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid (CID 155254765) is [1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid.
What is the SMILES notation for [1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The canonical SMILES for [1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid is O=C(O)NC12CCC(C(=O)NC3CC(OC(F)(F)F)C3)(CC1)OC2.
What is the InChIKey of [1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The InChIKey is QGOLVNCIGHUOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O5/c15-14(16,17)24-9-5-8(6-9)18-10(20)13-3-1-12(2-4-13,7-23-13)19-11(21)22/h8-9,19H,1-7H2,(H,18,20)(H,21,22).
What are the key properties of [1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid has a molecular weight of 352.31 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid is sourced from PubChem (CID 155254765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).