ditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate

C23H34F3N3O5Sn — CID 153328464

IUPACditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)OC(N)=N[C@](C)(c2nc([Sn](C)(C)C)ccc2F)C1(F)F
InChIInChI=1S/C20H25F3N3O5.3CH3.Sn/c1-16(2,3)29-13(27)19(14(28)30-17(4,5)6)20(22,23)18(7,26-15(24)31-19)12-11(21)9-8-10-25-12;;;;/h8-9H,1-7H3,(H2,24,26);3*1H3;/t18-;;;;/m1..../s1
InChIKeyMBPUWOZIAQWCOB-HHVPYRKWSA-N
MW608.25 g/mol
LogP3.38
Rot. Bonds4

About ditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate

ditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate (PubChem CID 153328464) has the molecular formula C23H34F3N3O5Sn and a molecular weight of 608.25 g/mol. Its IUPAC name is ditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate
PubChem CID153328464
Molecular FormulaC23H34F3N3O5Sn
Molecular Weight608.25 g/mol
Exact Mass609.15
IUPAC Nameditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)OC(N)=N[C@](C)(c2nc([Sn](C)(C)C)ccc2F)C1(F)F
InChIInChI=1S/C20H25F3N3O5.3CH3.Sn/c1-16(2,3)29-13(27)19(14(28)30-17(4,5)6)20(22,23)18(7,26-15(24)31-19)12-11(21)9-8-10-25-12;;;;/h8-9H,1-7H3,(H2,24,26);3*1H3;/t18-;;;;/m1..../s1
InChIKeyMBPUWOZIAQWCOB-HHVPYRKWSA-N
XLogP3.38
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.25
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate?
The IUPAC name of ditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate (CID 153328464) is ditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate.
What is the SMILES notation for ditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate?
The canonical SMILES for ditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate is CC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)OC(N)=N[C@](C)(c2nc([Sn](C)(C)C)ccc2F)C1(F)F.
What is the InChIKey of ditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate?
The InChIKey is MBPUWOZIAQWCOB-HHVPYRKWSA-N. The full InChI is InChI=1S/C20H25F3N3O5.3CH3.Sn/c1-16(2,3)29-13(27)19(14(28)30-17(4,5)6)20(22,23)18(7,26-15(24)31-19)12-11(21)9-8-10-25-12;;;;/h8-9H,1-7H3,(H2,24,26);3*1H3;/t18-;;;;/m1..../s1.
What are the key properties of ditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate?
ditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate has a molecular weight of 608.25 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate is sourced from PubChem (CID 153328464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).