(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate

C23H30N2O5S — CID 2129317

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
SMILESCc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1
InChIInChI=1S/C23H30N2O5S/c1-15-20(16(2)30-24-15)12-29-21(26)17-7-6-8-19(9-17)31(27,28)25-14-23(5)11-18(25)10-22(3,4)13-23/h6-9,18H,10-14H2,1-5H3/t18-,23-/m1/s1
InChIKeyQKDJSMBDLKGCBR-WZONZLPQSA-N
MW446.57 g/mol
LogP4.24
Rot. Bonds5

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate (PubChem CID 2129317) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
PubChem CID2129317
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
SMILESCc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1
InChIInChI=1S/C23H30N2O5S/c1-15-20(16(2)30-24-15)12-29-21(26)17-7-6-8-19(9-17)31(27,28)25-14-23(5)11-18(25)10-22(3,4)13-23/h6-9,18H,10-14H2,1-5H3/t18-,23-/m1/s1
InChIKeyQKDJSMBDLKGCBR-WZONZLPQSA-N
XLogP4.24
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate with MolForge

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Related Compounds

2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 42970111
(2-amino-2-oxoethyl) 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 98342984
(4-cyanophenyl)methyl 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 98289427
(4-cyanophenyl)methyl 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 50904819
[2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 51671934
[2-(carbamoylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 30825450
[2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 30825451
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3743643
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 3969594
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42901011
[2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 50935635
N-(3-methoxypropyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 24980825

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate (CID 2129317) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate is Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The InChIKey is QKDJSMBDLKGCBR-WZONZLPQSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-15-20(16(2)30-24-15)12-29-21(26)17-7-6-8-19(9-17)31(27,28)25-14-23(5)11-18(25)10-22(3,4)13-23/h6-9,18H,10-14H2,1-5H3/t18-,23-/m1/s1.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate has a molecular weight of 446.57 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate is sourced from PubChem (CID 2129317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).