propan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H13F6NO2 — CID 788857

IUPACpropan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)OC(=O)N1[C@H]2C=C[C@H](C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6NO2/c1-6(2)21-9(20)19-8-4-3-7(5-8)10(19,11(13,14)15)12(16,17)18/h3-4,6-8H,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyOXSZAMMJCBDIBS-SFYZADRCSA-N
MW317.23 g/mol
LogP3.66
Rot. Bonds1

About propan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

propan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 788857) has the molecular formula C12H13F6NO2 and a molecular weight of 317.23 g/mol. Its IUPAC name is propan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID788857
Molecular FormulaC12H13F6NO2
Molecular Weight317.23 g/mol
Exact Mass317.09
IUPAC Namepropan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)OC(=O)N1[C@H]2C=C[C@H](C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6NO2/c1-6(2)21-9(20)19-8-4-3-7(5-8)10(19,11(13,14)15)12(16,17)18/h3-4,6-8H,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyOXSZAMMJCBDIBS-SFYZADRCSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 propan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of propan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 788857) is propan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for propan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for propan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)OC(=O)N1[C@H]2C=C[C@H](C2)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of propan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OXSZAMMJCBDIBS-SFYZADRCSA-N. The full InChI is InChI=1S/C12H13F6NO2/c1-6(2)21-9(20)19-8-4-3-7(5-8)10(19,11(13,14)15)12(16,17)18/h3-4,6-8H,5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of propan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
propan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 317.23 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 788857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).