(1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid

C7H8F3NO3 — CID 51922131

IUPAC(1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
SMILESO=C(O)[C@@H]1CO[C@@H]2[C@H](N1)[C@@H]2C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c8-7(9,10)3-4-5(3)14-1-2(11-4)6(12)13/h2-5,11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1
InChIKeyVBJRFGQQIJIQLF-KLVWXMOXSA-N
MW211.14 g/mol
LogP-0.01
Rot. Bonds1

About (1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid

(1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid (PubChem CID 51922131) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is (1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
PubChem CID51922131
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name(1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
SMILESO=C(O)[C@@H]1CO[C@@H]2[C@H](N1)[C@@H]2C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c8-7(9,10)3-4-5(3)14-1-2(11-4)6(12)13/h2-5,11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1
InChIKeyVBJRFGQQIJIQLF-KLVWXMOXSA-N
XLogP-0.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid with MolForge

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Related Compounds

6-(Trifluoromethyl)morpholine-3-carboxylic acid
CID 80417424
1,1-Difluoro-4-oxa-7-azaspiro[2.5]octane-6-carboxylic acid
CID 162760712
(1R,4S,6S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid hydrochloride
CID 47003460
(1R,4S,6S)-7-(Trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
CID 47003461
(1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid hydrochloride
CID 47003462
(1S,4S,6R)-7-(Trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
CID 47003463
(1R,4S,6S,7R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
CID 51922125
(1R,4S,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
CID 51922127
(1S,4S,6R,7R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
CID 51922129
7-(Trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid hydrochloride
CID 75263496
7-(Trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
CID 75263497
tert-butyl (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylate
CID 121604948

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid?
The IUPAC name of (1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid (CID 51922131) is (1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid.
What is the SMILES notation for (1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid?
The canonical SMILES for (1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid is O=C(O)[C@@H]1CO[C@@H]2[C@H](N1)[C@@H]2C(F)(F)F.
What is the InChIKey of (1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid?
The InChIKey is VBJRFGQQIJIQLF-KLVWXMOXSA-N. The full InChI is InChI=1S/C7H8F3NO3/c8-7(9,10)3-4-5(3)14-1-2(11-4)6(12)13/h2-5,11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1.
What are the key properties of (1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid?
(1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid has a molecular weight of 211.14 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid is sourced from PubChem (CID 51922131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).