benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H22F3NO3 — CID 171938078

IUPACbenzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=C(C(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H22F3NO3/c1-13(20(21,22)23)18(25)15-10-16-8-5-9-17(11-15)24(16)19(26)27-12-14-6-3-2-4-7-14/h2-4,6-7,15-17H,1,5,8-12H2
InChIKeyQBAFWPVJTWFGFV-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.64
Rot. Bonds4

About benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171938078) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171938078
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Namebenzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=C(C(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H22F3NO3/c1-13(20(21,22)23)18(25)15-10-16-8-5-9-17(11-15)24(16)19(26)27-12-14-6-3-2-4-7-14/h2-4,6-7,15-17H,1,5,8-12H2
InChIKeyQBAFWPVJTWFGFV-UHFFFAOYSA-N
XLogP4.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938683
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940386
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947733
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942910
benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949624
benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937329
benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941488
benzyl 3-(2-methylbut-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938261
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171938078) is benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is C=C(C(=O)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is QBAFWPVJTWFGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-13(20(21,22)23)18(25)15-10-16-8-5-9-17(11-15)24(16)19(26)27-12-14-6-3-2-4-7-14/h2-4,6-7,15-17H,1,5,8-12H2.
What are the key properties of benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171938078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).