benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H24F3NO4 — CID 171949933

IUPACbenzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(Cc1ccccc1C(F)(F)F)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H24F3NO4/c25-24(26,27)21-9-5-4-8-17(21)12-22(29)18-10-19-14-31-15-20(11-18)28(19)23(30)32-13-16-6-2-1-3-7-16/h1-9,18-20H,10-15H2
InChIKeyPIVDAHSKCGCJIH-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.63
Rot. Bonds5

About benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171949933) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171949933
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Namebenzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(Cc1ccccc1C(F)(F)F)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H24F3NO4/c25-24(26,27)21-9-5-4-8-17(21)12-22(29)18-10-19-14-31-15-20(11-18)28(19)23(30)32-13-16-6-2-1-3-7-16/h1-9,18-20H,10-15H2
InChIKeyPIVDAHSKCGCJIH-UHFFFAOYSA-N
XLogP4.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941484
benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947594
benzyl 7-(2-quinolin-8-ylacetyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948633
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl 7-(2-pyridin-2-ylacetyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945187
benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938643
benzyl 7-[3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941508
benzyl 7-(3-methoxypropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938209
benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940046
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
benzyl 7-(4-phenylmethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949183
benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943344

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171949933) is benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(Cc1ccccc1C(F)(F)F)C1CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is PIVDAHSKCGCJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c25-24(26,27)21-9-5-4-8-17(21)12-22(29)18-10-19-14-31-15-20(11-18)28(19)23(30)32-13-16-6-2-1-3-7-16/h1-9,18-20H,10-15H2.
What are the key properties of benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 447.45 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171949933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).