(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

C18H21FN2O5S — CID 46659654

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1noc(C)c1COC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H21FN2O5S/c1-12-17(13(2)26-20-12)11-25-18(22)14-4-3-9-21(10-14)27(23,24)16-7-5-15(19)6-8-16/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyDSIJVDCDWGQRRR-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.57
Rot. Bonds5

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 46659654) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID46659654
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1noc(C)c1COC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H21FN2O5S/c1-12-17(13(2)26-20-12)11-25-18(22)14-4-3-9-21(10-14)27(23,24)16-7-5-15(19)6-8-16/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyDSIJVDCDWGQRRR-UHFFFAOYSA-N
XLogP2.57
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55414190
ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 2812656
(3-methyl-1,2-oxazol-5-yl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463541
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427701
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
(3-acetyl-2,4,6-trimethylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463331
cyclohexyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 18226686
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 46659654) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is Cc1noc(C)c1COC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is DSIJVDCDWGQRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-12-17(13(2)26-20-12)11-25-18(22)14-4-3-9-21(10-14)27(23,24)16-7-5-15(19)6-8-16/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.57, 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 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 46659654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).