2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid

C12H17N3O3 — CID 99727852

IUPAC2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid
SMILESCn1ncc(N2CCC[C@@H](CC(=O)O)C2)cc1=O
InChIInChI=1S/C12H17N3O3/c1-14-11(16)6-10(7-13-14)15-4-2-3-9(8-15)5-12(17)18/h6-7,9H,2-5,8H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyWPIITRIJTAQGTK-VIFPVBQESA-N
MW251.29 g/mol
LogP0.47
Rot. Bonds3

About 2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid

2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid (PubChem CID 99727852) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid
PubChem CID99727852
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid
SMILESCn1ncc(N2CCC[C@@H](CC(=O)O)C2)cc1=O
InChIInChI=1S/C12H17N3O3/c1-14-11(16)6-10(7-13-14)15-4-2-3-9(8-15)5-12(17)18/h6-7,9H,2-5,8H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyWPIITRIJTAQGTK-VIFPVBQESA-N
XLogP0.47
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid (CID 99727852) is 2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid is Cn1ncc(N2CCC[C@@H](CC(=O)O)C2)cc1=O.
What is the InChIKey of 2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid?
The InChIKey is WPIITRIJTAQGTK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O3/c1-14-11(16)6-10(7-13-14)15-4-2-3-9(8-15)5-12(17)18/h6-7,9H,2-5,8H2,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of 2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid?
2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid has a molecular weight of 251.29 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 99727852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).