1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate

C24H28ClFN2O6 — CID 176899215

IUPAC1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2ccnc(COc3ccc(Cl)cc3F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H28ClFN2O6/c1-24(2,3)34-23(30)28-10-8-18(13-20(28)22(29)31-4)33-17-7-9-27-16(12-17)14-32-21-6-5-15(25)11-19(21)26/h5-7,9,11-12,18,20H,8,10,13-14H2,1-4H3/t18-,20+/m0/s1
InChIKeyUWNYPDBHKIYLQA-AZUAARDMSA-N
MW494.95 g/mol
LogP4.77
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate (PubChem CID 176899215) has the molecular formula C24H28ClFN2O6 and a molecular weight of 494.95 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate
PubChem CID176899215
Molecular FormulaC24H28ClFN2O6
Molecular Weight494.95 g/mol
Exact Mass494.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2ccnc(COc3ccc(Cl)cc3F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H28ClFN2O6/c1-24(2,3)34-23(30)28-10-8-18(13-20(28)22(29)31-4)33-17-7-9-27-16(12-17)14-32-21-6-5-15(25)11-19(21)26/h5-7,9,11-12,18,20H,8,10,13-14H2,1-4H3/t18-,20+/m0/s1
InChIKeyUWNYPDBHKIYLQA-AZUAARDMSA-N
XLogP4.77
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate?
The IUPAC name of 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) is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate is COC(=O)[C@H]1C[C@@H](Oc2ccnc(COc3ccc(Cl)cc3F)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate?
The InChIKey is UWNYPDBHKIYLQA-AZUAARDMSA-N. The full InChI is InChI=1S/C24H28ClFN2O6/c1-24(2,3)34-23(30)28-10-8-18(13-20(28)22(29)31-4)33-17-7-9-27-16(12-17)14-32-21-6-5-15(25)11-19(21)26/h5-7,9,11-12,18,20H,8,10,13-14H2,1-4H3/t18-,20+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate has a molecular weight of 494.95 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 176899215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).