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

C20H32FN5O3 — CID 166990475

IUPACpropan-2-yl (2R,3S)-3-amino-2-[[(3S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](N)[C@@H]1COCC1CCN(c2ncccn2)C[C@H]1F
InChIInChI=1S/C20H32FN5O3/c1-14(2)29-20(27)26-9-3-5-17(22)18(26)13-28-12-15-6-10-25(11-16(15)21)19-23-7-4-8-24-19/h4,7-8,14-18H,3,5-6,9-13,22H2,1-2H3/t15?,16-,17+,18+/m1/s1
InChIKeyAZWSQIBTNJQDKZ-LQJOAVHCSA-N
MW409.51 g/mol
LogP1.99
Rot. Bonds6

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

propan-2-yl (2R,3S)-3-amino-2-[[(3S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]methoxymethyl]piperidine-1-carboxylate (PubChem CID 166990475) has the molecular formula C20H32FN5O3 and a molecular weight of 409.51 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-3-amino-2-[[(3S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]methoxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-3-amino-2-[[(3S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
PubChem CID166990475
Molecular FormulaC20H32FN5O3
Molecular Weight409.51 g/mol
Exact Mass409.25
IUPAC Namepropan-2-yl (2R,3S)-3-amino-2-[[(3S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](N)[C@@H]1COCC1CCN(c2ncccn2)C[C@H]1F
InChIInChI=1S/C20H32FN5O3/c1-14(2)29-20(27)26-9-3-5-17(22)18(26)13-28-12-15-6-10-25(11-16(15)21)19-23-7-4-8-24-19/h4,7-8,14-18H,3,5-6,9-13,22H2,1-2H3/t15?,16-,17+,18+/m1/s1
InChIKeyAZWSQIBTNJQDKZ-LQJOAVHCSA-N
XLogP1.99
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10287305, Example 286
CID 130310330
US10287305, Example 313
CID 130310355
US10287305, Example 315
CID 130310358
US10287305, Example 316
CID 130310359
US10287305, Example 341
CID 130310381
US10287305, Example 342
CID 130310383
US10287305, Example 360
CID 130310394
US10287305, Example 362
CID 130310398
(4S)-3-[2-[[(1S)-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479699
US10287305, Example 29
CID 130310101
US10287305, Example 151
CID 130310211
US10287305, Example 255
CID 130310307

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S)-3-amino-2-[[(3S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]methoxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,3S)-3-amino-2-[[(3S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]methoxymethyl]piperidine-1-carboxylate (CID 166990475) is propan-2-yl (2R,3S)-3-amino-2-[[(3S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]methoxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3S)-3-amino-2-[[(3S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]methoxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,3S)-3-amino-2-[[(3S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]methoxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC[C@H](N)[C@@H]1COCC1CCN(c2ncccn2)C[C@H]1F.
What is the InChIKey of propan-2-yl (2R,3S)-3-amino-2-[[(3S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]methoxymethyl]piperidine-1-carboxylate?
The InChIKey is AZWSQIBTNJQDKZ-LQJOAVHCSA-N. The full InChI is InChI=1S/C20H32FN5O3/c1-14(2)29-20(27)26-9-3-5-17(22)18(26)13-28-12-15-6-10-25(11-16(15)21)19-23-7-4-8-24-19/h4,7-8,14-18H,3,5-6,9-13,22H2,1-2H3/t15?,16-,17+,18+/m1/s1.
What are the key properties of propan-2-yl (2R,3S)-3-amino-2-[[(3S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]methoxymethyl]piperidine-1-carboxylate?
propan-2-yl (2R,3S)-3-amino-2-[[(3S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]methoxymethyl]piperidine-1-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 1.99, 6 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-[[(3S)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]methoxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166990475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).