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

C20H33N5O5S — CID 130310307

IUPACpropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H33N5O5S/c1-15(2)30-20(26)25-11-4-6-17(23-31(3,27)28)18(25)14-29-16-7-12-24(13-8-16)19-21-9-5-10-22-19/h5,9-10,15-18,23H,4,6-8,11-14H2,1-3H3/t17-,18-/m0/s1
InChIKeyXLSQMUNQTBWMNI-ROUUACIJSA-N
MW455.58 g/mol
LogP1.39
Rot. Bonds7

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

propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 130310307) has the molecular formula C20H33N5O5S and a molecular weight of 455.58 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID130310307
Molecular FormulaC20H33N5O5S
Molecular Weight455.58 g/mol
Exact Mass455.22
IUPAC Namepropan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H33N5O5S/c1-15(2)30-20(26)25-11-4-6-17(23-31(3,27)28)18(25)14-29-16-7-12-24(13-8-16)19-21-9-5-10-22-19/h5,9-10,15-18,23H,4,6-8,11-14H2,1-3H3/t17-,18-/m0/s1
InChIKeyXLSQMUNQTBWMNI-ROUUACIJSA-N
XLogP1.39
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.39
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-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 130310307) is propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncccn2)CC1.
What is the InChIKey of propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is XLSQMUNQTBWMNI-ROUUACIJSA-N. The full InChI is InChI=1S/C20H33N5O5S/c1-15(2)30-20(26)25-11-4-6-17(23-31(3,27)28)18(25)14-29-16-7-12-24(13-8-16)19-21-9-5-10-22-19/h5,9-10,15-18,23H,4,6-8,11-14H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
propan-2-yl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 1.39, 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-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).