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

C21H26N2O4 — CID 171946431

IUPACtert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)Cc1ccc(C#N)cc1)C2
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-17-9-16(10-18(23)13-26-12-17)19(24)8-14-4-6-15(11-22)7-5-14/h4-7,16-18H,8-10,12-13H2,1-3H3
InChIKeyLJZQAIGRRCUFKL-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.08
Rot. Bonds3

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

tert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171946431) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171946431
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nametert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)Cc1ccc(C#N)cc1)C2
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-17-9-16(10-18(23)13-26-12-17)19(24)8-14-4-6-15(11-22)7-5-14/h4-7,16-18H,8-10,12-13H2,1-3H3
InChIKeyLJZQAIGRRCUFKL-UHFFFAOYSA-N
XLogP3.08
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939422
tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941383
tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940865
tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946756
tert-butyl 3-[2-(4-cyano-2-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940024
tert-butyl 3-[2-(4-tert-butylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949722
tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945103
tert-butyl 7-(5-phenylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941284
tert-butyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938642
tert-butyl 7-(4,4-dimethylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937987
tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948039
(1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 98241786

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171946431) is tert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(C(=O)Cc1ccc(C#N)cc1)C2.
What is the InChIKey of tert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is LJZQAIGRRCUFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-17-9-16(10-18(23)13-26-12-17)19(24)8-14-4-6-15(11-22)7-5-14/h4-7,16-18H,8-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171946431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).