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

C21H35N5O5S — CID 130310370

IUPACpropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[[(2R,4R)-2-methyl-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@@H]1CCN(c2ncccn2)[C@H](C)C1
InChIInChI=1S/C21H35N5O5S/c1-15(2)31-21(27)26-11-5-7-18(24-32(4,28)29)19(26)14-30-17-8-12-25(16(3)13-17)20-22-9-6-10-23-20/h6,9-10,15-19,24H,5,7-8,11-14H2,1-4H3/t16-,17-,18+,19+/m1/s1
InChIKeyJFFDDFDQEROSLJ-YRXWBPOGSA-N
MW469.61 g/mol
LogP1.78
Rot. Bonds7

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

propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[[(2R,4R)-2-methyl-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 130310370) has the molecular formula C21H35N5O5S and a molecular weight of 469.61 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[[(2R,4R)-2-methyl-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[[(2R,4R)-2-methyl-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID130310370
Molecular FormulaC21H35N5O5S
Molecular Weight469.61 g/mol
Exact Mass469.24
IUPAC Namepropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[[(2R,4R)-2-methyl-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@@H]1CCN(c2ncccn2)[C@H](C)C1
InChIInChI=1S/C21H35N5O5S/c1-15(2)31-21(27)26-11-5-7-18(24-32(4,28)29)19(26)14-30-17-8-12-25(16(3)13-17)20-22-9-6-10-23-20/h6,9-10,15-19,24H,5,7-8,11-14H2,1-4H3/t16-,17-,18+,19+/m1/s1
InChIKeyJFFDDFDQEROSLJ-YRXWBPOGSA-N
XLogP1.78
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[[(2R,4R)-2-methyl-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[[(2R,4R)-2-methyl-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate (CID 130310370) is propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[[(2R,4R)-2-methyl-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[[(2R,4R)-2-methyl-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[[(2R,4R)-2-methyl-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@@H]1CCN(c2ncccn2)[C@H](C)C1.
What is the InChIKey of propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[[(2R,4R)-2-methyl-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is JFFDDFDQEROSLJ-YRXWBPOGSA-N. The full InChI is InChI=1S/C21H35N5O5S/c1-15(2)31-21(27)26-11-5-7-18(24-32(4,28)29)19(26)14-30-17-8-12-25(16(3)13-17)20-22-9-6-10-23-20/h6,9-10,15-19,24H,5,7-8,11-14H2,1-4H3/t16-,17-,18+,19+/m1/s1.
What are the key properties of propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[[(2R,4R)-2-methyl-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[[(2R,4R)-2-methyl-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 469.61 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[[(2R,4R)-2-methyl-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).