tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H33NO4 — CID 171940756

IUPACtert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)Oc1ccccc1C(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO4/c1-15(2)27-20-12-7-6-11-19(20)21(25)16-13-17-9-8-10-18(14-16)24(17)22(26)28-23(3,4)5/h6-7,11-12,15-18H,8-10,13-14H2,1-5H3
InChIKeyZINAVYFARSSZFX-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.22
Rot. Bonds4

About tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171940756) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171940756
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Nametert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)Oc1ccccc1C(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO4/c1-15(2)27-20-12-7-6-11-19(20)21(25)16-13-17-9-8-10-18(14-16)24(17)22(26)28-23(3,4)5/h6-7,11-12,15-18H,8-10,13-14H2,1-5H3
InChIKeyZINAVYFARSSZFX-UHFFFAOYSA-N
XLogP5.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940757
tert-butyl 3-(4-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940608
tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950392
tert-butyl 3-(3H-indene-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945922
tert-butyl 3-(4,5-difluoro-2-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940534
tert-butyl 3-(2,6-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941064
tert-butyl 7-(2-ethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947151
tert-butyl 3-(1H-indene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945947
tert-butyl 3-[2-(cyclopropylmethoxy)-5-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943233
tert-butyl 3-(4-fluoronaphthalene-1-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949011
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171940756) is tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)Oc1ccccc1C(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ZINAVYFARSSZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4/c1-15(2)27-20-12-7-6-11-19(20)21(25)16-13-17-9-8-10-18(14-16)24(17)22(26)28-23(3,4)5/h6-7,11-12,15-18H,8-10,13-14H2,1-5H3.
What are the key properties of tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171940756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).