[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C24H34N2O6S — CID 7040841

IUPAC[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C24H34N2O6S/c1-17-5-6-18(11-20(17)33(29,30)25-7-9-31-10-8-25)22(28)32-14-21(27)26-16-24(4)13-19(26)12-23(2,3)15-24/h5-6,11,19H,7-10,12-16H2,1-4H3/t19-,24+/m1/s1
InChIKeyXRIUHSMFJGFVHF-DVECYGJZSA-N
MW478.61 g/mol
LogP2.60
Rot. Bonds5

About [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 7040841) has the molecular formula C24H34N2O6S and a molecular weight of 478.61 g/mol. Its IUPAC name is [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID7040841
Molecular FormulaC24H34N2O6S
Molecular Weight478.61 g/mol
Exact Mass478.21
IUPAC Name[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C24H34N2O6S/c1-17-5-6-18(11-20(17)33(29,30)25-7-9-31-10-8-25)22(28)32-14-21(27)26-16-24(4)13-19(26)12-23(2,3)15-24/h5-6,11,19H,7-10,12-16H2,1-4H3/t19-,24+/m1/s1
InChIKeyXRIUHSMFJGFVHF-DVECYGJZSA-N
XLogP2.60
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2463449
(2-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664
[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-chlorobenzoate
CID 98297151
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 7825374
(4-morpholin-4-ylsulfonylphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 2320852
[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,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] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2351187
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-acetamidobenzoate
CID 4074971
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3983361

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 7040841) is [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is XRIUHSMFJGFVHF-DVECYGJZSA-N. The full InChI is InChI=1S/C24H34N2O6S/c1-17-5-6-18(11-20(17)33(29,30)25-7-9-31-10-8-25)22(28)32-14-21(27)26-16-24(4)13-19(26)12-23(2,3)15-24/h5-6,11,19H,7-10,12-16H2,1-4H3/t19-,24+/m1/s1.
What are the key properties of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 478.61 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 7040841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).