tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H26F3NO4 — CID 171942722

IUPACtert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc(C(=O)C2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3NO4/c1-20(2,3)29-19(27)25-15-5-6-16(25)9-13(8-15)18(26)12-7-14(21(22,23)24)11-17(10-12)28-4/h7,10-11,13,15-16H,5-6,8-9H2,1-4H3
InChIKeyKUIUZQBYUVBRKD-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.07
Rot. Bonds3

About tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171942722) has the molecular formula C21H26F3NO4 and a molecular weight of 413.44 g/mol. Its IUPAC name is tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171942722
Molecular FormulaC21H26F3NO4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Nametert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc(C(=O)C2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3NO4/c1-20(2,3)29-19(27)25-15-5-6-16(25)9-13(8-15)18(26)12-7-14(21(22,23)24)11-17(10-12)28-4/h7,10-11,13,15-16H,5-6,8-9H2,1-4H3
InChIKeyKUIUZQBYUVBRKD-UHFFFAOYSA-N
XLogP5.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-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

tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949186
[3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171942736
tert-butyl 3-(2,3,4,5,6-pentafluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949736
tert-butyl 3-(2,6-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941064
tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939735
tert-butyl 3-(4,5-difluoro-2-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940534
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001
tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939749
[3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171939633
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl 3-(4-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940608
tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947078

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171942722) is tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1cc(C(=O)C2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KUIUZQBYUVBRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO4/c1-20(2,3)29-19(27)25-15-5-6-16(25)9-13(8-15)18(26)12-7-14(21(22,23)24)11-17(10-12)28-4/h7,10-11,13,15-16H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 413.44 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171942722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).