3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid

C16H17FN2O5 — CID 67131048

IUPAC3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)c1c(F)cnc2ccc(OC)nc12
InChIInChI=1S/C16H17FN2O5/c1-4-8(2)24-16(22)13(15(20)21)12-9(17)7-18-10-5-6-11(23-3)19-14(10)12/h5-8,13H,4H2,1-3H3,(H,20,21)
InChIKeyCQGYRTBNYMOKOG-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.29
Rot. Bonds6

About 3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid

3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid (PubChem CID 67131048) has the molecular formula C16H17FN2O5 and a molecular weight of 336.32 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid
PubChem CID67131048
Molecular FormulaC16H17FN2O5
Molecular Weight336.32 g/mol
Exact Mass336.11
IUPAC Name3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)c1c(F)cnc2ccc(OC)nc12
InChIInChI=1S/C16H17FN2O5/c1-4-8(2)24-16(22)13(15(20)21)12-9(17)7-18-10-5-6-11(23-3)19-14(10)12/h5-8,13H,4H2,1-3H3,(H,20,21)
InChIKeyCQGYRTBNYMOKOG-UHFFFAOYSA-N
XLogP2.29
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxobutanoate
CID 90362983
[1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl] acetate
CID 177226897
ethyl 3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)prop-2-enoate
CID 66736918
[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxypropyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 71152833
butyl N-[6-methoxy-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]carbamate
CID 169088316
7-fluoro-2-methoxy-8-(2-phenylethyl)-1,5-naphthyridine
CID 141180436
3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid
CID 68865702
2-(4-bromophenyl)-3-butan-2-yloxy-3-oxopropanoic acid
CID 69337835
3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid
CID 118693103
tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 71181501
tert-butyl N-[(2R)-2-(6-fluoro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]carbamate
CID 67131153
1-[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]ethanamine
CID 70898198

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid?
The IUPAC name of 3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid (CID 67131048) is 3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid is CCC(C)OC(=O)C(C(=O)O)c1c(F)cnc2ccc(OC)nc12.
What is the InChIKey of 3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid?
The InChIKey is CQGYRTBNYMOKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5/c1-4-8(2)24-16(22)13(15(20)21)12-9(17)7-18-10-5-6-11(23-3)19-14(10)12/h5-8,13H,4H2,1-3H3,(H,20,21).
What are the key properties of 3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid?
3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid has a molecular weight of 336.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxopropanoic acid is sourced from PubChem (CID 67131048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).