methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate

C19H31N5O5S — CID 130310231

IUPACmethyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncc(C)cn2)CC1
InChIInChI=1S/C19H31N5O5S/c1-14-11-20-18(21-12-14)23-9-6-15(7-10-23)29-13-17-16(22-30(3,26)27)5-4-8-24(17)19(25)28-2/h11-12,15-17,22H,4-10,13H2,1-3H3/t16-,17-/m0/s1
InChIKeyZHDDPDXTIDBHEF-IRXDYDNUSA-N
MW441.55 g/mol
LogP0.92
Rot. Bonds6

About methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate

methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 130310231) has the molecular formula C19H31N5O5S and a molecular weight of 441.55 g/mol. Its IUPAC name is methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID130310231
Molecular FormulaC19H31N5O5S
Molecular Weight441.55 g/mol
Exact Mass441.20
IUPAC Namemethyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncc(C)cn2)CC1
InChIInChI=1S/C19H31N5O5S/c1-14-11-20-18(21-12-14)23-9-6-15(7-10-23)29-13-17-16(22-30(3,26)27)5-4-8-24(17)19(25)28-2/h11-12,15-17,22H,4-10,13H2,1-3H3/t16-,17-/m0/s1
InChIKeyZHDDPDXTIDBHEF-IRXDYDNUSA-N
XLogP0.92
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

US10287305, Example 202
CID 130310257
US10287305, Example 286
CID 130310330
US10287305, Example 313
CID 130310355
US10287305, Example 315
CID 130310358
US10287305, Example 316
CID 130310359
US10287305, Example 341
CID 130310381
US10287305, Example 342
CID 130310383
US10287305, Example 360
CID 130310394
US10287305, Example 362
CID 130310398
US11098029, Example 39
CID 154622493
US10287305, Example 211
CID 130310262
US10287305, Example 29
CID 130310101

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate (CID 130310231) is methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncc(C)cn2)CC1.
What is the InChIKey of methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is ZHDDPDXTIDBHEF-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H31N5O5S/c1-14-11-20-18(21-12-14)23-9-6-15(7-10-23)29-13-17-16(22-30(3,26)27)5-4-8-24(17)19(25)28-2/h11-12,15-17,22H,4-10,13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).