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

C19H30FN5O3 — CID 166854150

IUPACpropan-2-yl (2R,3S)-3-amino-2-[[(3R,4R)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](N)[C@@H]1CO[C@@H]1CCN(c2ncccn2)C[C@H]1F
InChIInChI=1S/C19H30FN5O3/c1-13(2)28-19(26)25-9-3-5-15(21)16(25)12-27-17-6-10-24(11-14(17)20)18-22-7-4-8-23-18/h4,7-8,13-17H,3,5-6,9-12,21H2,1-2H3/t14-,15+,16+,17-/m1/s1
InChIKeyZHVXVEQEMVVWHY-LTIDMASMSA-N
MW395.48 g/mol
LogP1.75
Rot. Bonds5

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

propan-2-yl (2R,3S)-3-amino-2-[[(3R,4R)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 166854150) has the molecular formula C19H30FN5O3 and a molecular weight of 395.48 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-3-amino-2-[[(3R,4R)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-3-amino-2-[[(3R,4R)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID166854150
Molecular FormulaC19H30FN5O3
Molecular Weight395.48 g/mol
Exact Mass395.23
IUPAC Namepropan-2-yl (2R,3S)-3-amino-2-[[(3R,4R)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](N)[C@@H]1CO[C@@H]1CCN(c2ncccn2)C[C@H]1F
InChIInChI=1S/C19H30FN5O3/c1-13(2)28-19(26)25-9-3-5-15(21)16(25)12-27-17-6-10-24(11-14(17)20)18-22-7-4-8-23-18/h4,7-8,13-17H,3,5-6,9-12,21H2,1-2H3/t14-,15+,16+,17-/m1/s1
InChIKeyZHVXVEQEMVVWHY-LTIDMASMSA-N
XLogP1.75
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S)-3-amino-2-[[(3R,4R)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,3S)-3-amino-2-[[(3R,4R)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate (CID 166854150) is propan-2-yl (2R,3S)-3-amino-2-[[(3R,4R)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3S)-3-amino-2-[[(3R,4R)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,3S)-3-amino-2-[[(3R,4R)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC[C@H](N)[C@@H]1CO[C@@H]1CCN(c2ncccn2)C[C@H]1F.
What is the InChIKey of propan-2-yl (2R,3S)-3-amino-2-[[(3R,4R)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is ZHVXVEQEMVVWHY-LTIDMASMSA-N. The full InChI is InChI=1S/C19H30FN5O3/c1-13(2)28-19(26)25-9-3-5-15(21)16(25)12-27-17-6-10-24(11-14(17)20)18-22-7-4-8-23-18/h4,7-8,13-17H,3,5-6,9-12,21H2,1-2H3/t14-,15+,16+,17-/m1/s1.
What are the key properties of propan-2-yl (2R,3S)-3-amino-2-[[(3R,4R)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
propan-2-yl (2R,3S)-3-amino-2-[[(3R,4R)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3S)-3-amino-2-[[(3R,4R)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166854150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).