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

C13H15F6NO2 — CID 2054835

IUPACbutyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(=O)N1[C@H]2C=C[C@H](C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F6NO2/c1-2-3-6-22-10(21)20-9-5-4-8(7-9)11(20,12(14,15)16)13(17,18)19/h4-5,8-9H,2-3,6-7H2,1H3/t8-,9+/m1/s1
InChIKeyAQWJVHQBSHBIAH-BDAKNGLRSA-N
MW331.26 g/mol
LogP4.05
Rot. Bonds3

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

butyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 2054835) has the molecular formula C13H15F6NO2 and a molecular weight of 331.26 g/mol. Its IUPAC name is butyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namebutyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID2054835
Molecular FormulaC13H15F6NO2
Molecular Weight331.26 g/mol
Exact Mass331.10
IUPAC Namebutyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(=O)N1[C@H]2C=C[C@H](C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F6NO2/c1-2-3-6-22-10(21)20-9-5-4-8(7-9)11(20,12(14,15)16)13(17,18)19/h4-5,8-9H,2-3,6-7H2,1H3/t8-,9+/m1/s1
InChIKeyAQWJVHQBSHBIAH-BDAKNGLRSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232397
butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate
CID 175794942
butyl (3S,5R)-3-fluoro-5-hydroxypiperidine-1-carboxylate
CID 175776424
butyl aziridine-1-carboxylate
CID 12641
butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate
CID 175688995
butyl 4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 139827854
butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 175918937
butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate
CID 175821618
butyl 4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139997641
butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 118310148
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl 6-acetyl-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175978634

Frequently Asked Questions

What is the IUPAC name of butyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of butyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 2054835) is butyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for butyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for butyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCOC(=O)N1[C@H]2C=C[C@H](C2)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of butyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is AQWJVHQBSHBIAH-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H15F6NO2/c1-2-3-6-22-10(21)20-9-5-4-8(7-9)11(20,12(14,15)16)13(17,18)19/h4-5,8-9H,2-3,6-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of butyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
butyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 331.26 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 2054835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).