4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid

C10H14F3NO3 — CID 66372219

IUPAC4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid
SMILESO=C(O)CC(N1CC2CCC(C1)O2)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c11-10(12,13)8(3-9(15)16)14-4-6-1-2-7(5-14)17-6/h6-8H,1-5H2,(H,15,16)
InChIKeyUTXGYAPVKRWUPJ-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.26
Rot. Bonds3

About 4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid

4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid (PubChem CID 66372219) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid
PubChem CID66372219
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid
SMILESO=C(O)CC(N1CC2CCC(C1)O2)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c11-10(12,13)8(3-9(15)16)14-4-6-1-2-7(5-14)17-6/h6-8H,1-5H2,(H,15,16)
InChIKeyUTXGYAPVKRWUPJ-UHFFFAOYSA-N
XLogP1.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid with MolForge

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Related Compounds

2-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 175383532
3-[Ethyl(oxolan-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid
CID 63069015
4,4,4-Trifluoro-3-[methyl(oxolan-2-ylmethyl)amino]butanoic acid
CID 63073309
3,3,3-Trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanoic acid
CID 80997415
rac-2,2-difluoro-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid
CID 165467560
2,2-Difluoro-3-{2-oxa-5-azabicyclo[2.2.1]heptan-5-yl}propanoic acid
CID 165743342
3-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)pentanoic acid
CID 66369474
Ethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate
CID 66391161
2-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 66391349
2-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid
CID 66391351
3-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 66391353
Methyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate
CID 66391355

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid (CID 66372219) is 4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid is O=C(O)CC(N1CC2CCC(C1)O2)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid?
The InChIKey is UTXGYAPVKRWUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c11-10(12,13)8(3-9(15)16)14-4-6-1-2-7(5-14)17-6/h6-8H,1-5H2,(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid?
4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid has a molecular weight of 253.22 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid is sourced from PubChem (CID 66372219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).