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

C20H32FN5O5S — CID 130310383

IUPACpropan-2-yl (2R,3S)-2-[[(3R,4S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CCN(c2ncccn2)C[C@H]1F
InChIInChI=1S/C20H32FN5O5S/c1-14(2)31-20(27)26-10-4-6-16(24-32(3,28)29)17(26)13-30-18-7-11-25(12-15(18)21)19-22-8-5-9-23-19/h5,8-9,14-18,24H,4,6-7,10-13H2,1-3H3/t15-,16+,17+,18+/m1/s1
InChIKeyZKWLIYIFBPMANN-OWSLCNJRSA-N
MW473.57 g/mol
LogP1.34
Rot. Bonds7

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

propan-2-yl (2R,3S)-2-[[(3R,4S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate (PubChem CID 130310383) has the molecular formula C20H32FN5O5S and a molecular weight of 473.57 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-2-[[(3R,4S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-2-[[(3R,4S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
PubChem CID130310383
Molecular FormulaC20H32FN5O5S
Molecular Weight473.57 g/mol
Exact Mass473.21
IUPAC Namepropan-2-yl (2R,3S)-2-[[(3R,4S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CCN(c2ncccn2)C[C@H]1F
InChIInChI=1S/C20H32FN5O5S/c1-14(2)31-20(27)26-10-4-6-16(24-32(3,28)29)17(26)13-30-18-7-11-25(12-15(18)21)19-22-8-5-9-23-19/h5,8-9,14-18,24H,4,6-7,10-13H2,1-3H3/t15-,16+,17+,18+/m1/s1
InChIKeyZKWLIYIFBPMANN-OWSLCNJRSA-N
XLogP1.34
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S)-2-[[(3R,4S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,3S)-2-[[(3R,4S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate (CID 130310383) is propan-2-yl (2R,3S)-2-[[(3R,4S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3S)-2-[[(3R,4S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,3S)-2-[[(3R,4S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate is CC(C)OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CCN(c2ncccn2)C[C@H]1F.
What is the InChIKey of propan-2-yl (2R,3S)-2-[[(3R,4S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The InChIKey is ZKWLIYIFBPMANN-OWSLCNJRSA-N. The full InChI is InChI=1S/C20H32FN5O5S/c1-14(2)31-20(27)26-10-4-6-16(24-32(3,28)29)17(26)13-30-18-7-11-25(12-15(18)21)19-22-8-5-9-23-19/h5,8-9,14-18,24H,4,6-7,10-13H2,1-3H3/t15-,16+,17+,18+/m1/s1.
What are the key properties of propan-2-yl (2R,3S)-2-[[(3R,4S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
propan-2-yl (2R,3S)-2-[[(3R,4S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 1.34, 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)-2-[[(3R,4S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate is sourced from PubChem (CID 130310383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).