[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate

C23H33NO3 — CID 2354748

IUPAC[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C23H33NO3/c1-21(2,3)17-9-7-16(8-10-17)20(26)27-13-19(25)24-15-23(6)12-18(24)11-22(4,5)14-23/h7-10,18H,11-15H2,1-6H3/t18-,23-/m1/s1
InChIKeyJXXNDUQMXFZELW-WZONZLPQSA-N
MW371.52 g/mol
LogP4.57
Rot. Bonds3

About [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate

[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate (PubChem CID 2354748) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate
PubChem CID2354748
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C23H33NO3/c1-21(2,3)17-9-7-16(8-10-17)20(26)27-13-19(25)24-15-23(6)12-18(24)11-22(4,5)14-23/h7-10,18H,11-15H2,1-6H3/t18-,23-/m1/s1
InChIKeyJXXNDUQMXFZELW-WZONZLPQSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-hydroxybenzoate
CID 2369744
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-fluorobenzoate
CID 23934326
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-bromobenzoate
CID 98166180
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate
CID 98297151
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(diethylamino)benzoate
CID 23961013
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-acetamidobenzoate
CID 4074971
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3,5-dichlorobenzoate
CID 2408442
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
CID 7758828
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate
CID 50938293
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-methoxybenzoate
CID 7703289
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 40727707
2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2445445

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate (CID 2354748) is [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate?
The InChIKey is JXXNDUQMXFZELW-WZONZLPQSA-N. The full InChI is InChI=1S/C23H33NO3/c1-21(2,3)17-9-7-16(8-10-17)20(26)27-13-19(25)24-15-23(6)12-18(24)11-22(4,5)14-23/h7-10,18H,11-15H2,1-6H3/t18-,23-/m1/s1.
What are the key properties of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate?
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate has a molecular weight of 371.52 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 2354748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).