tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C22H28N2O4 — CID 171939735

IUPACtert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(C(=O)C2CC3CCCC(C2)N3C(=O)OC(C)(C)C)ccc1C#N
InChIInChI=1S/C22H28N2O4/c1-22(2,3)28-21(26)24-17-6-5-7-18(24)11-16(10-17)20(25)14-8-9-15(13-23)19(12-14)27-4/h8-9,12,16-18H,5-7,10-11H2,1-4H3
InChIKeyKCMSBNFKGCLHGR-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.32
Rot. Bonds3

About tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171939735) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171939735
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nametert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(C(=O)C2CC3CCCC(C2)N3C(=O)OC(C)(C)C)ccc1C#N
InChIInChI=1S/C22H28N2O4/c1-22(2,3)28-21(26)24-17-6-5-7-18(24)11-16(10-17)20(25)14-8-9-15(13-23)19(12-14)27-4/h8-9,12,16-18H,5-7,10-11H2,1-4H3
InChIKeyKCMSBNFKGCLHGR-UHFFFAOYSA-N
XLogP4.32
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944030
tert-butyl 3-(5-cyano-2-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939749
tert-butyl 3-(4,5-difluoro-2-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940534
tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947078
tert-butyl 3-(4-cyano-2,6-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939910
tert-butyl 3-(2,6-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941064
tert-butyl 3-(4-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940608
tert-butyl 3-(6-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943980
4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile
CID 171939722
tert-butyl 3-(quinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942050
tert-butyl 3-(4-methylpyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950293
tert-butyl 3-(3-methoxypyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943496

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171939735) is tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cc(C(=O)C2CC3CCCC(C2)N3C(=O)OC(C)(C)C)ccc1C#N.
What is the InChIKey of tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is KCMSBNFKGCLHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-22(2,3)28-21(26)24-17-6-5-7-18(24)11-16(10-17)20(25)14-8-9-15(13-23)19(12-14)27-4/h8-9,12,16-18H,5-7,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171939735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).