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

C10H9F6NO2 — CID 692493

IUPACmethyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)N1[C@H]2C=C[C@H](C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F6NO2/c1-19-7(18)17-6-3-2-5(4-6)8(17,9(11,12)13)10(14,15)16/h2-3,5-6H,4H2,1H3/t5-,6+/m1/s1
InChIKeyQUOSYSAXVHVXMF-RITPCOANSA-N
MW289.18 g/mol
LogP2.88
Rot. Bonds

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

methyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 692493) has the molecular formula C10H9F6NO2 and a molecular weight of 289.18 g/mol. Its IUPAC name is methyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID692493
Molecular FormulaC10H9F6NO2
Molecular Weight289.18 g/mol
Exact Mass289.05
IUPAC Namemethyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)N1[C@H]2C=C[C@H](C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F6NO2/c1-19-7(18)17-6-3-2-5(4-6)8(17,9(11,12)13)10(14,15)16/h2-3,5-6H,4H2,1H3/t5-,6+/m1/s1
InChIKeyQUOSYSAXVHVXMF-RITPCOANSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

2-Acetyl-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
CID 539966
Methyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2729328
Butyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2781218
1-[3,3-Di(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
CID 546550
2-Isobutyryl-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
CID 4190724
Isopropyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2781217
Ethyl 3,3-di(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 548808
1-[(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 728911
methyl (1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 692492
1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
CID 723228
1-[(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
CID 723229
1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 728909

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 692493) is methyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)N1[C@H]2C=C[C@H](C2)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is QUOSYSAXVHVXMF-RITPCOANSA-N. The full InChI is InChI=1S/C10H9F6NO2/c1-19-7(18)17-6-3-2-5(4-6)8(17,9(11,12)13)10(14,15)16/h2-3,5-6H,4H2,1H3/t5-,6+/m1/s1.
What are the key properties of methyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 289.18 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 692493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).