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

C17H22F2N2O4 — CID 58230700

IUPACtert-butyl 7-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCCOC(=O)C(F)(F)c1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C17H22F2N2O4/c1-5-24-14(22)17(18,19)12-9-8-11-7-6-10-21(13(11)20-12)15(23)25-16(2,3)4/h8-9H,5-7,10H2,1-4H3
InChIKeyKAZBQOBCLNQLFV-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.42
Rot. Bonds3

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

tert-butyl 7-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 58230700) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is tert-butyl 7-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID58230700
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Nametert-butyl 7-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCCOC(=O)C(F)(F)c1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C17H22F2N2O4/c1-5-24-14(22)17(18,19)12-9-8-11-7-6-10-21(13(11)20-12)15(23)25-16(2,3)4/h8-9H,5-7,10H2,1-4H3
InChIKeyKAZBQOBCLNQLFV-UHFFFAOYSA-N
XLogP3.42
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 58230700) is tert-butyl 7-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CCOC(=O)C(F)(F)c1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl 7-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is KAZBQOBCLNQLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-5-24-14(22)17(18,19)12-9-8-11-7-6-10-21(13(11)20-12)15(23)25-16(2,3)4/h8-9H,5-7,10H2,1-4H3.
What are the key properties of tert-butyl 7-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 58230700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).