tert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate

C13H18ClFN2O2 — CID 126676653

IUPACtert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=C(C=C(F)C(Cl)N2)C1
InChIInChI=1S/C13H18ClFN2O2/c1-13(2,3)19-12(18)17-5-4-10-8(7-17)6-9(15)11(14)16-10/h6,11,16H,4-5,7H2,1-3H3
InChIKeyTZFIXNYZSJAAIT-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.90
Rot. Bonds

About tert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate

tert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate (PubChem CID 126676653) has the molecular formula C13H18ClFN2O2 and a molecular weight of 288.75 g/mol. Its IUPAC name is tert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate
PubChem CID126676653
Molecular FormulaC13H18ClFN2O2
Molecular Weight288.75 g/mol
Exact Mass288.10
IUPAC Nametert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=C(C=C(F)C(Cl)N2)C1
InChIInChI=1S/C13H18ClFN2O2/c1-13(2,3)19-12(18)17-5-4-10-8(7-17)6-9(15)11(14)16-10/h6,11,16H,4-5,7H2,1-3H3
InChIKeyTZFIXNYZSJAAIT-UHFFFAOYSA-N
XLogP2.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate (CID 126676653) is tert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCC2=C(C=C(F)C(Cl)N2)C1.
What is the InChIKey of tert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate?
The InChIKey is TZFIXNYZSJAAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2/c1-13(2,3)19-12(18)17-5-4-10-8(7-17)6-9(15)11(14)16-10/h6,11,16H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate?
tert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate has a molecular weight of 288.75 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-3-fluoro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 126676653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).