1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid

C16H21NO4 — CID 102898720

IUPAC1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid
SMILESO=C(O)c1ccn(CC2CCC3(CCCCC3)O2)c(=O)c1
InChIInChI=1S/C16H21NO4/c18-14-10-12(15(19)20)5-9-17(14)11-13-4-8-16(21-13)6-2-1-3-7-16/h5,9-10,13H,1-4,6-8,11H2,(H,19,20)
InChIKeyCETZQOBNCAUJOG-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.43
Rot. Bonds3

About 1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid

1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid (PubChem CID 102898720) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid
PubChem CID102898720
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid
SMILESO=C(O)c1ccn(CC2CCC3(CCCCC3)O2)c(=O)c1
InChIInChI=1S/C16H21NO4/c18-14-10-12(15(19)20)5-9-17(14)11-13-4-8-16(21-13)6-2-1-3-7-16/h5,9-10,13H,1-4,6-8,11H2,(H,19,20)
InChIKeyCETZQOBNCAUJOG-UHFFFAOYSA-N
XLogP2.43
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid?
The IUPAC name of 1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid (CID 102898720) is 1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid?
The canonical SMILES for 1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid is O=C(O)c1ccn(CC2CCC3(CCCCC3)O2)c(=O)c1.
What is the InChIKey of 1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid?
The InChIKey is CETZQOBNCAUJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-14-10-12(15(19)20)5-9-17(14)11-13-4-8-16(21-13)6-2-1-3-7-16/h5,9-10,13H,1-4,6-8,11H2,(H,19,20).
What are the key properties of 1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid?
1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 102898720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).