tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H28FNO5 — CID 171940865

IUPACtert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(CC(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C21H28FNO5/c1-21(2,3)28-20(25)23-15-9-14(10-16(23)12-27-11-15)18(24)8-13-5-6-19(26-4)17(22)7-13/h5-7,14-16H,8-12H2,1-4H3
InChIKeyPJSZSXDQCBLIJS-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171940865) has the molecular formula C21H28FNO5 and a molecular weight of 393.46 g/mol. Its IUPAC name is tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171940865
Molecular FormulaC21H28FNO5
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Nametert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(CC(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C21H28FNO5/c1-21(2,3)28-20(25)23-15-9-14(10-16(23)12-27-11-15)18(24)8-13-5-6-19(26-4)17(22)7-13/h5-7,14-16H,8-12H2,1-4H3
InChIKeyPJSZSXDQCBLIJS-UHFFFAOYSA-N
XLogP3.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171940865) is tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1ccc(CC(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is PJSZSXDQCBLIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO5/c1-21(2,3)28-20(25)23-15-9-14(10-16(23)12-27-11-15)18(24)8-13-5-6-19(26-4)17(22)7-13/h5-7,14-16H,8-12H2,1-4H3.
What are the key properties of tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171940865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).