tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate

C23H27FN4O4 — CID 164601488

IUPACtert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](Oc2ccnc(COc3ccc(C#N)cc3F)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27FN4O4/c1-15-11-17(8-10-28(15)22(29)32-23(2,3)4)31-21-7-9-26-20(27-21)14-30-19-6-5-16(13-25)12-18(19)24/h5-7,9,12,15,17H,8,10-11,14H2,1-4H3/t15-,17-/m0/s1
InChIKeyHBVJHEQEUBHDAL-RDJZCZTQSA-N
MW442.49 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate

tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate (PubChem CID 164601488) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate
PubChem CID164601488
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Nametert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](Oc2ccnc(COc3ccc(C#N)cc3F)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27FN4O4/c1-15-11-17(8-10-28(15)22(29)32-23(2,3)4)31-21-7-9-26-20(27-21)14-30-19-6-5-16(13-25)12-18(19)24/h5-7,9,12,15,17H,8,10-11,14H2,1-4H3/t15-,17-/m0/s1
InChIKeyHBVJHEQEUBHDAL-RDJZCZTQSA-N
XLogP4.23
TPSA97.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 164602308
tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate
CID 170752032
2-[[(2S,3S)-3-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166496948
1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate
CID 176899215
butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 175773781
methyl 4-[(2S,4S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-2-carboxylate
CID 164602078
2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane
CID 164601435
tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 97176975
2-[[(2S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-1-oxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170752040
2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid
CID 170752120
2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
CID 164601860
tert-butyl 3-[2-(4-cyano-2-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940024

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate (CID 164601488) is tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate is C[C@H]1C[C@@H](Oc2ccnc(COc3ccc(C#N)cc3F)n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate?
The InChIKey is HBVJHEQEUBHDAL-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-15-11-17(8-10-28(15)22(29)32-23(2,3)4)31-21-7-9-26-20(27-21)14-30-19-6-5-16(13-25)12-18(19)24/h5-7,9,12,15,17H,8,10-11,14H2,1-4H3/t15-,17-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate?
tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 164601488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).