tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate

C13H18N2O3 — CID 45480473

IUPACtert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc[nH]c2=O)C1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-7-5-10-9(8-15)4-6-14-11(10)16/h4,6H,5,7-8H2,1-3H3,(H,14,16)
InChIKeyGDIUITYQLKFYQJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.67
Rot. Bonds

About tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate

tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate (PubChem CID 45480473) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
PubChem CID45480473
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nametert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc[nH]c2=O)C1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-7-5-10-9(8-15)4-6-14-11(10)16/h4,6H,5,7-8H2,1-3H3,(H,14,16)
InChIKeyGDIUITYQLKFYQJ-UHFFFAOYSA-N
XLogP1.67
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118939132
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 3-bromo-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 59756831
tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167387612
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 50986433
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate?
The IUPAC name of tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate (CID 45480473) is tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cc[nH]c2=O)C1.
What is the InChIKey of tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate?
The InChIKey is GDIUITYQLKFYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-7-5-10-9(8-15)4-6-14-11(10)16/h4,6H,5,7-8H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate?
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate is sourced from PubChem (CID 45480473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).