methyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate

C18H29N5O5S — CID 130310211

IUPACmethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H29N5O5S/c1-27-18(24)23-10-3-5-15(21-29(2,25)26)16(23)13-28-14-6-11-22(12-7-14)17-19-8-4-9-20-17/h4,8-9,14-16,21H,3,5-7,10-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyQXCKFRHBTUDCEU-HOTGVXAUSA-N
MW427.53 g/mol
LogP0.61
Rot. Bonds6

About methyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate

methyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 130310211) has the molecular formula C18H29N5O5S and a molecular weight of 427.53 g/mol. Its IUPAC name is methyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID130310211
Molecular FormulaC18H29N5O5S
Molecular Weight427.53 g/mol
Exact Mass427.19
IUPAC Namemethyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H29N5O5S/c1-27-18(24)23-10-3-5-15(21-29(2,25)26)16(23)13-28-14-6-11-22(12-7-14)17-19-8-4-9-20-17/h4,8-9,14-16,21H,3,5-7,10-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyQXCKFRHBTUDCEU-HOTGVXAUSA-N
XLogP0.61
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 130310211) is methyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncccn2)CC1.
What is the InChIKey of methyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is QXCKFRHBTUDCEU-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H29N5O5S/c1-27-18(24)23-10-3-5-15(21-29(2,25)26)16(23)13-28-14-6-11-22(12-7-14)17-19-8-4-9-20-17/h4,8-9,14-16,21H,3,5-7,10-13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of methyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
methyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 0.61, 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-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).