2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid

C16H20N2O3 — CID 66905252

IUPAC2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid
SMILESCC(=C(C(=O)O)C(C)(C)C)c1cnc2c(c1)CCC(=O)N2
InChIInChI=1S/C16H20N2O3/c1-9(13(15(20)21)16(2,3)4)11-7-10-5-6-12(19)18-14(10)17-8-11/h7-8H,5-6H2,1-4H3,(H,20,21)(H,17,18,19)
InChIKeyWAWBLJFMVUKYFK-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.87
Rot. Bonds2

About 2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid

2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid (PubChem CID 66905252) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid
PubChem CID66905252
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid
SMILESCC(=C(C(=O)O)C(C)(C)C)c1cnc2c(c1)CCC(=O)N2
InChIInChI=1S/C16H20N2O3/c1-9(13(15(20)21)16(2,3)4)11-7-10-5-6-12(19)18-14(10)17-8-11/h7-8H,5-6H2,1-4H3,(H,20,21)(H,17,18,19)
InChIKeyWAWBLJFMVUKYFK-UHFFFAOYSA-N
XLogP2.87
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid?
The IUPAC name of 2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid (CID 66905252) is 2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid.
What is the SMILES notation for 2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid?
The canonical SMILES for 2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid is CC(=C(C(=O)O)C(C)(C)C)c1cnc2c(c1)CCC(=O)N2.
What is the InChIKey of 2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid?
The InChIKey is WAWBLJFMVUKYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9(13(15(20)21)16(2,3)4)11-7-10-5-6-12(19)18-14(10)17-8-11/h7-8H,5-6H2,1-4H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid?
2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid is sourced from PubChem (CID 66905252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).