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

C27H30N2O4 — CID 171939422

IUPACtert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)Cc1ccc(-c3ccccc3C#N)cc1)C2
InChIInChI=1S/C27H30N2O4/c1-27(2,3)33-26(31)29-22-13-21(14-23(29)17-32-16-22)25(30)12-18-8-10-19(11-9-18)24-7-5-4-6-20(24)15-28/h4-11,21-23H,12-14,16-17H2,1-3H3
InChIKeyXUESXNBMDUTHTE-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.75
Rot. Bonds4

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

tert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171939422) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171939422
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Nametert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)Cc1ccc(-c3ccccc3C#N)cc1)C2
InChIInChI=1S/C27H30N2O4/c1-27(2,3)33-26(31)29-22-13-21(14-23(29)17-32-16-22)25(30)12-18-8-10-19(11-9-18)24-7-5-4-6-20(24)15-28/h4-11,21-23H,12-14,16-17H2,1-3H3
InChIKeyXUESXNBMDUTHTE-UHFFFAOYSA-N
XLogP4.75
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946431
2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile
CID 171939420
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-phenylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941284
tert-butyl 7-(2-cyanophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957837
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
9H-fluoren-9-ylmethyl 7-[2-(4-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945112
tert-butyl 3-[2-(4-tert-butylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949722
tert-butyl 7-(2-cyano-5-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946606
tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945458
tert-butyl 3-(2-naphthalen-2-ylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171939422) is tert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(C(=O)Cc1ccc(-c3ccccc3C#N)cc1)C2.
What is the InChIKey of tert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is XUESXNBMDUTHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-27(2,3)33-26(31)29-22-13-21(14-23(29)17-32-16-22)25(30)12-18-8-10-19(11-9-18)24-7-5-4-6-20(24)15-28/h4-11,21-23H,12-14,16-17H2,1-3H3.
What are the key properties of tert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 4.75, 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-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171939422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).