tert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C15H20F2N2O3 — CID 58230702

IUPACtert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(C(F)(F)CO)nc21
InChIInChI=1S/C15H20F2N2O3/c1-14(2,3)22-13(21)19-8-4-5-10-6-7-11(18-12(10)19)15(16,17)9-20/h6-7,20H,4-5,8-9H2,1-3H3
InChIKeyISJGTIIMBQGSFG-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 58230702) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is tert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID58230702
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Nametert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(C(F)(F)CO)nc21
InChIInChI=1S/C15H20F2N2O3/c1-14(2,3)22-13(21)19-8-4-5-10-6-7-11(18-12(10)19)15(16,17)9-20/h6-7,20H,4-5,8-9H2,1-3H3
InChIKeyISJGTIIMBQGSFG-UHFFFAOYSA-N
XLogP2.85
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 58230702) is tert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(C(F)(F)CO)nc21.
What is the InChIKey of tert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is ISJGTIIMBQGSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-14(2,3)22-13(21)19-8-4-5-10-6-7-11(18-12(10)19)15(16,17)9-20/h6-7,20H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 314.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(1,1-difluoro-2-hydroxyethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 58230702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).