3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one

C12H12F3NO3 — CID 102386688

IUPAC3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C(=O)[C@H]1[C@H](C(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)9-7-2-1-6(5-7)8(9)10(17)16-3-4-19-11(16)18/h1-2,6-9H,3-5H2/t6-,7+,8-,9-/m1/s1
InChIKeyBVQNHGSHTIKHHJ-BZNPZCIMSA-N
MW275.23 g/mol
LogP1.97
Rot. Bonds1

About 3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one

3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 102386688) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one
PubChem CID102386688
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C(=O)[C@H]1[C@H](C(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)9-7-2-1-6(5-7)8(9)10(17)16-3-4-19-11(16)18/h1-2,6-9H,3-5H2/t6-,7+,8-,9-/m1/s1
InChIKeyBVQNHGSHTIKHHJ-BZNPZCIMSA-N
XLogP1.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one (CID 102386688) is 3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one is O=C1OCCN1C(=O)[C@H]1[C@H](C(F)(F)F)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is BVQNHGSHTIKHHJ-BZNPZCIMSA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-12(14,15)9-7-2-1-6(5-7)8(9)10(17)16-3-4-19-11(16)18/h1-2,6-9H,3-5H2/t6-,7+,8-,9-/m1/s1.
What are the key properties of 3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one?
3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 275.23 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102386688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).