[(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

C19H28N2O5S — CID 167974641

IUPAC[(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESC[C@@H]1CC(COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)C[C@H](C)O1
InChIInChI=1S/C19H28N2O5S/c1-14-10-16(11-15(2)26-14)13-25-19(22)17-5-8-21(9-6-17)27(23,24)18-4-3-7-20-12-18/h3-4,7,12,14-17H,5-6,8-11,13H2,1-2H3/t14-,15+,16?
InChIKeyZIKFNHMUMZRZLI-XYPWUTKMSA-N
MW396.51 g/mol
LogP2.23
Rot. Bonds5

About [(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

[(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (PubChem CID 167974641) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is [(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
PubChem CID167974641
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name[(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESC[C@@H]1CC(COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)C[C@H](C)O1
InChIInChI=1S/C19H28N2O5S/c1-14-10-16(11-15(2)26-14)13-25-19(22)17-5-8-21(9-6-17)27(23,24)18-4-3-7-20-12-18/h3-4,7,12,14-17H,5-6,8-11,13H2,1-2H3/t14-,15+,16?
InChIKeyZIKFNHMUMZRZLI-XYPWUTKMSA-N
XLogP2.23
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 46407466
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602604
2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602851
[2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602564
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641277
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602569
[2-(N-methylanilino)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602467
[2-(2-fluorophenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46603007
N-(cyclobutylmethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 38653049
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641063
2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602847
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602547

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (CID 167974641) is [(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is C[C@@H]1CC(COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)C[C@H](C)O1.
What is the InChIKey of [(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is ZIKFNHMUMZRZLI-XYPWUTKMSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-14-10-16(11-15(2)26-14)13-25-19(22)17-5-8-21(9-6-17)27(23,24)18-4-3-7-20-12-18/h3-4,7,12,14-17H,5-6,8-11,13H2,1-2H3/t14-,15+,16?.
What are the key properties of [(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
[(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 167974641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).