(3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate

C23H30N2O6S — CID 55463331

IUPAC(3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
SMILESCC(=O)c1c(C)cc(C)c(COC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c1C
InChIInChI=1S/C23H30N2O6S/c1-13-10-14(2)21(17(5)26)15(3)20(13)12-30-23(27)19-8-7-9-25(11-19)32(28,29)22-16(4)24-31-18(22)6/h10,19H,7-9,11-12H2,1-6H3
InChIKeyIXHWSTVMWSRIHL-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.56
Rot. Bonds6

About (3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate

(3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate (PubChem CID 55463331) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is (3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name(3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
PubChem CID55463331
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name(3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
SMILESCC(=O)c1c(C)cc(C)c(COC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c1C
InChIInChI=1S/C23H30N2O6S/c1-13-10-14(2)21(17(5)26)15(3)20(13)12-30-23(27)19-8-7-9-25(11-19)32(28,29)22-16(4)24-31-18(22)6/h10,19H,7-9,11-12H2,1-6H3
InChIKeyIXHWSTVMWSRIHL-UHFFFAOYSA-N
XLogP3.56
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

(3-methyl-1,2-oxazol-5-yl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463541
ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 2812656
(3-carbamoylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55634238
(5-chloro-2-methoxyphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 46685636
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 3756181
(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 7030539
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659654
[2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463086
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 51264936
3-(1,3-dioxoisoindol-2-yl)propyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463024
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463538
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55462849

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate (CID 55463331) is (3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for (3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The canonical SMILES for (3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate is CC(=O)c1c(C)cc(C)c(COC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c1C.
What is the InChIKey of (3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The InChIKey is IXHWSTVMWSRIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-13-10-14(2)21(17(5)26)15(3)20(13)12-30-23(27)19-8-7-9-25(11-19)32(28,29)22-16(4)24-31-18(22)6/h10,19H,7-9,11-12H2,1-6H3.
What are the key properties of (3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
(3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate has a molecular weight of 462.57 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 55463331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).