benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H21F3N2O4 — CID 171954361

IUPACbenzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2COCC1CC(O)(c1ccnc(C(F)(F)F)c1)C2
InChIInChI=1S/C21H21F3N2O4/c22-21(23,24)18-8-15(6-7-25-18)20(28)9-16-12-29-13-17(10-20)26(16)19(27)30-11-14-4-2-1-3-5-14/h1-8,16-17,28H,9-13H2
InChIKeyTVVWADDEVMYIMQ-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.49
Rot. Bonds3

About benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171954361) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171954361
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Namebenzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2COCC1CC(O)(c1ccnc(C(F)(F)F)c1)C2
InChIInChI=1S/C21H21F3N2O4/c22-21(23,24)18-8-15(6-7-25-18)20(28)9-16-12-29-13-17(10-20)26(16)19(27)30-11-14-4-2-1-3-5-14/h1-8,16-17,28H,9-13H2
InChIKeyTVVWADDEVMYIMQ-UHFFFAOYSA-N
XLogP3.49
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 7-(3,4-difluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958499
benzyl 7-hydroxy-7-naphthalen-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956451
benzyl 7-hydroxy-7-[4-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954385
benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956430
benzyl 7-(3-cyano-5-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960865
benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961632
benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954808
benzyl 7-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958407
benzyl 7-(3,5-dimethyl-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957888
8-benzyl-3-[2-(trifluoromethyl)-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171954342
benzyl 7-hydroxy-7-(2,3,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962513
benzyl 7-[(3-fluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959059

Frequently Asked Questions

What is the IUPAC name of benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171954361) is benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCc1ccccc1)N1C2COCC1CC(O)(c1ccnc(C(F)(F)F)c1)C2.
What is the InChIKey of benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is TVVWADDEVMYIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c22-21(23,24)18-8-15(6-7-25-18)20(28)9-16-12-29-13-17(10-20)26(16)19(27)30-11-14-4-2-1-3-5-14/h1-8,16-17,28H,9-13H2.
What are the key properties of benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 422.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171954361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).