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

C7H9ClF3NO3 — CID 47003462

IUPAC(1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CO[C@H]2C(C(F)(F)F)[C@H]2N1
InChIInChI=1S/C7H8F3NO3.ClH/c8-7(9,10)3-4-5(3)14-1-2(11-4)6(12)13;/h2-5,11H,1H2,(H,12,13);1H/t2-,3?,4+,5-;/m0./s1
InChIKeyOSKLTITWSXGODG-VXAWSFCCSA-N
MW247.60 g/mol
LogP0.41
Rot. Bonds1

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

(1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid;hydrochloride (PubChem CID 47003462) has the molecular formula C7H9ClF3NO3 and a molecular weight of 247.60 g/mol. Its IUPAC name is (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid;hydrochloride
PubChem CID47003462
Molecular FormulaC7H9ClF3NO3
Molecular Weight247.60 g/mol
Exact Mass247.02
IUPAC Name(1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CO[C@H]2C(C(F)(F)F)[C@H]2N1
InChIInChI=1S/C7H8F3NO3.ClH/c8-7(9,10)3-4-5(3)14-1-2(11-4)6(12)13;/h2-5,11H,1H2,(H,12,13);1H/t2-,3?,4+,5-;/m0./s1
InChIKeyOSKLTITWSXGODG-VXAWSFCCSA-N
XLogP0.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.60
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
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
(1S,4S,6R,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
CID 51922131
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
methyl (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylate
CID 121604949

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid;hydrochloride?
The IUPAC name of (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid;hydrochloride (CID 47003462) is (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid;hydrochloride.
What is the SMILES notation for (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid;hydrochloride?
The canonical SMILES for (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CO[C@H]2C(C(F)(F)F)[C@H]2N1.
What is the InChIKey of (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid;hydrochloride?
The InChIKey is OSKLTITWSXGODG-VXAWSFCCSA-N. The full InChI is InChI=1S/C7H8F3NO3.ClH/c8-7(9,10)3-4-5(3)14-1-2(11-4)6(12)13;/h2-5,11H,1H2,(H,12,13);1H/t2-,3?,4+,5-;/m0./s1.
What are the key properties of (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid;hydrochloride?
(1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid;hydrochloride has a molecular weight of 247.60 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 47003462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).