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

C21H36N6O5S — CID 130310101

IUPACpropan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H36N6O5S/c1-16(2)32-21(28)27-12-5-7-18(24-33(29,30)25(3)4)19(27)15-31-17-8-13-26(14-9-17)20-22-10-6-11-23-20/h6,10-11,16-19,24H,5,7-9,12-15H2,1-4H3/t18-,19-/m0/s1
InChIKeyYQNKRWPIJMZRDB-OALUTQOASA-N
MW484.62 g/mol
LogP1.24
Rot. Bonds8

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

propan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 130310101) has the molecular formula C21H36N6O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID130310101
Molecular FormulaC21H36N6O5S
Molecular Weight484.62 g/mol
Exact Mass484.25
IUPAC Namepropan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H36N6O5S/c1-16(2)32-21(28)27-12-5-7-18(24-33(29,30)25(3)4)19(27)15-31-17-8-13-26(14-9-17)20-22-10-6-11-23-20/h6,10-11,16-19,24H,5,7-9,12-15H2,1-4H3/t18-,19-/m0/s1
InChIKeyYQNKRWPIJMZRDB-OALUTQOASA-N
XLogP1.24
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 51.24
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-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 130310101) is propan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCN(c2ncccn2)CC1.
What is the InChIKey of propan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is YQNKRWPIJMZRDB-OALUTQOASA-N. The full InChI is InChI=1S/C21H36N6O5S/c1-16(2)32-21(28)27-12-5-7-18(24-33(29,30)25(3)4)19(27)15-31-17-8-13-26(14-9-17)20-22-10-6-11-23-20/h6,10-11,16-19,24H,5,7-9,12-15H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of propan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
propan-2-yl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 1.24, 8 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-(dimethylsulfamoylamino)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).