1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate

C22H28N2O5 — CID 24790417

IUPAC1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(Cc2cc(-c3ccccc3)no2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H28N2O5/c1-21(2,3)28-20(26)24-12-10-22(11-13-24,19(25)27-4)15-17-14-18(23-29-17)16-8-6-5-7-9-16/h5-9,14H,10-13,15H2,1-4H3
InChIKeyKZDWVCAGESKKSG-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.07
Rot. Bonds4

About 1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate (PubChem CID 24790417) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate
PubChem CID24790417
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(Cc2cc(-c3ccccc3)no2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H28N2O5/c1-21(2,3)28-20(26)24-12-10-22(11-13-24,19(25)27-4)15-17-14-18(23-29-17)16-8-6-5-7-9-16/h5-9,14H,10-13,15H2,1-4H3
InChIKeyKZDWVCAGESKKSG-UHFFFAOYSA-N
XLogP4.07
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate (CID 24790417) is 1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate is COC(=O)C1(Cc2cc(-c3ccccc3)no2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate?
The InChIKey is KZDWVCAGESKKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-21(2,3)28-20(26)24-12-10-22(11-13-24,19(25)27-4)15-17-14-18(23-29-17)16-8-6-5-7-9-16/h5-9,14H,10-13,15H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 24790417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).