4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate

C22H26FN3O5 — CID 89313286

IUPAC4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Oc2ccc(F)cc2)[C@H](COc2cccnc2)C1
InChIInChI=1S/C22H26FN3O5/c1-22(2,3)31-20(27)25-11-12-26(21(28)30-18-8-6-16(23)7-9-18)17(14-25)15-29-19-5-4-10-24-13-19/h4-10,13,17H,11-12,14-15H2,1-3H3/t17-/m0/s1
InChIKeyDIONCGVKLRIEDA-KRWDZBQOSA-N
MW431.46 g/mol
LogP3.72
Rot. Bonds4

About 4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate (PubChem CID 89313286) has the molecular formula C22H26FN3O5 and a molecular weight of 431.46 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate
PubChem CID89313286
Molecular FormulaC22H26FN3O5
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Oc2ccc(F)cc2)[C@H](COc2cccnc2)C1
InChIInChI=1S/C22H26FN3O5/c1-22(2,3)31-20(27)25-11-12-26(21(28)30-18-8-6-16(23)7-9-18)17(14-25)15-29-19-5-4-10-24-13-19/h4-10,13,17H,11-12,14-15H2,1-3H3/t17-/m0/s1
InChIKeyDIONCGVKLRIEDA-KRWDZBQOSA-N
XLogP3.72
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride
CID 158847293
tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 59671614
tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 162002772
tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 161075955
tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 131728859
tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 131728865
phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;hydrochloride
CID 90643561
(4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
CID 24878117
4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid
CID 87597495
tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate
CID 124841498
tert-butyl 4-[(2-pyridin-3-yloxyacetyl)amino]piperidine-1-carboxylate
CID 69321662
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate (CID 89313286) is 4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Oc2ccc(F)cc2)[C@H](COc2cccnc2)C1.
What is the InChIKey of 4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate?
The InChIKey is DIONCGVKLRIEDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26FN3O5/c1-22(2,3)31-20(27)25-11-12-26(21(28)30-18-8-6-16(23)7-9-18)17(14-25)15-29-19-5-4-10-24-13-19/h4-10,13,17H,11-12,14-15H2,1-3H3/t17-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate has a molecular weight of 431.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 89313286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).