(2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate

C21H29F2N3O6 — CID 135298760

IUPAC(2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate
SMILESCN1CC(c2ncco2)=CC(N(C=O)OC(F)(F)C(=O)OC2CC(C)(C)OC(C)(C)C2)C1
InChIInChI=1S/C21H29F2N3O6/c1-19(2)9-16(10-20(3,4)31-19)30-18(28)21(22,23)32-26(13-27)15-8-14(11-25(5)12-15)17-24-6-7-29-17/h6-8,13,15-16H,9-12H2,1-5H3
InChIKeyNWLUGGCJQNYXCY-UHFFFAOYSA-N
MW457.47 g/mol
LogP2.63
Rot. Bonds7

About (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate

(2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate (PubChem CID 135298760) has the molecular formula C21H29F2N3O6 and a molecular weight of 457.47 g/mol. Its IUPAC name is (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate.

Molecular Properties

Compound Name(2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate
PubChem CID135298760
Molecular FormulaC21H29F2N3O6
Molecular Weight457.47 g/mol
Exact Mass457.20
IUPAC Name(2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate
SMILESCN1CC(c2ncco2)=CC(N(C=O)OC(F)(F)C(=O)OC2CC(C)(C)OC(C)(C)C2)C1
InChIInChI=1S/C21H29F2N3O6/c1-19(2)9-16(10-20(3,4)31-19)30-18(28)21(22,23)32-26(13-27)15-8-14(11-25(5)12-15)17-24-6-7-29-17/h6-8,13,15-16H,9-12H2,1-5H3
InChIKeyNWLUGGCJQNYXCY-UHFFFAOYSA-N
XLogP2.63
TPSA94.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate?
The IUPAC name of (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate (CID 135298760) is (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate.
What is the SMILES notation for (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate?
The canonical SMILES for (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate is CN1CC(c2ncco2)=CC(N(C=O)OC(F)(F)C(=O)OC2CC(C)(C)OC(C)(C)C2)C1.
What is the InChIKey of (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate?
The InChIKey is NWLUGGCJQNYXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O6/c1-19(2)9-16(10-20(3,4)31-19)30-18(28)21(22,23)32-26(13-27)15-8-14(11-25(5)12-15)17-24-6-7-29-17/h6-8,13,15-16H,9-12H2,1-5H3.
What are the key properties of (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate?
(2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate has a molecular weight of 457.47 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate is sourced from PubChem (CID 135298760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).