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

C21H27N3O5 — CID 24856194

IUPAC1-O-tert-butyl 4-O-methyl 4-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(Cc2cc(-c3cccnc3)no2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H27N3O5/c1-20(2,3)28-19(26)24-10-7-21(8-11-24,18(25)27-4)13-16-12-17(23-29-16)15-6-5-9-22-14-15/h5-6,9,12,14H,7-8,10-11,13H2,1-4H3
InChIKeyZWDPLGLEMHNSRJ-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.47
Rot. Bonds4

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

1-O-tert-butyl 4-O-methyl 4-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate (PubChem CID 24856194) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate
PubChem CID24856194
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name1-O-tert-butyl 4-O-methyl 4-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(Cc2cc(-c3cccnc3)no2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H27N3O5/c1-20(2,3)28-19(26)24-10-7-21(8-11-24,18(25)27-4)13-16-12-17(23-29-16)15-6-5-9-22-14-15/h5-6,9,12,14H,7-8,10-11,13H2,1-4H3
InChIKeyZWDPLGLEMHNSRJ-UHFFFAOYSA-N
XLogP3.47
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.47
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 4-O-methyl 4-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate (CID 24856194) is 1-O-tert-butyl 4-O-methyl 4-[(3-pyridin-3-yl-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-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate is COC(=O)C1(Cc2cc(-c3cccnc3)no2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate?
The InChIKey is ZWDPLGLEMHNSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-20(2,3)28-19(26)24-10-7-21(8-11-24,18(25)27-4)13-16-12-17(23-29-16)15-6-5-9-22-14-15/h5-6,9,12,14H,7-8,10-11,13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 24856194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).