tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

C14H17N3O3 — CID 50986433

IUPACtert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1
InChIInChI=1S/C14H17N3O3/c1-14(2,3)20-13(19)17-5-4-11-10(8-17)6-9(7-15)12(18)16-11/h6H,4-5,8H2,1-3H3,(H,16,18)
InChIKeyGURJTENIGRHGLH-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.54
Rot. Bonds

About tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate (PubChem CID 50986433) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
PubChem CID50986433
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nametert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1
InChIInChI=1S/C14H17N3O3/c1-14(2,3)20-13(19)17-5-4-11-10(8-17)6-9(7-15)12(18)16-11/h6H,4-5,8H2,1-3H3,(H,16,18)
InChIKeyGURJTENIGRHGLH-UHFFFAOYSA-N
XLogP1.54
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-bromo-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 59756831
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid
CID 155970550
tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 11499967
6-(5-bromofuran-2-carbonyl)-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
CID 91625140
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
CID 45480473
tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 115052581
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 3-[(3-chlorophenyl)-cyclobutylmethyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 69167534
tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 121209940
tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 86663112
tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 57447316
tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167387612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate (CID 50986433) is tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1.
What is the InChIKey of tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
The InChIKey is GURJTENIGRHGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2,3)20-13(19)17-5-4-11-10(8-17)6-9(7-15)12(18)16-11/h6H,4-5,8H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 50986433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).