ditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate

C21H26N2O4 — CID 122604116

IUPACditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cnc(N)c(-c2ccccc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O4/c1-20(2,3)26-18(24)14-12-23-17(22)15(13-10-8-7-9-11-13)16(14)19(25)27-21(4,5)6/h7-12H,1-6H3,(H2,22,23)
InChIKeyCYYHZVYQXKGLEQ-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.24
Rot. Bonds3

About ditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate

ditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate (PubChem CID 122604116) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate
PubChem CID122604116
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cnc(N)c(-c2ccccc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O4/c1-20(2,3)26-18(24)14-12-23-17(22)15(13-10-8-7-9-11-13)16(14)19(25)27-21(4,5)6/h7-12H,1-6H3,(H2,22,23)
InChIKeyCYYHZVYQXKGLEQ-UHFFFAOYSA-N
XLogP4.24
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate?
The IUPAC name of ditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate (CID 122604116) is ditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate?
The canonical SMILES for ditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate is CC(C)(C)OC(=O)c1cnc(N)c(-c2ccccc2)c1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate?
The InChIKey is CYYHZVYQXKGLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-20(2,3)26-18(24)14-12-23-17(22)15(13-10-8-7-9-11-13)16(14)19(25)27-21(4,5)6/h7-12H,1-6H3,(H2,22,23).
What are the key properties of ditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate?
ditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate has a molecular weight of 370.45 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate is sourced from PubChem (CID 122604116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).