(2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid

C13H19N3O4 — CID 122116543

IUPAC(2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1=NN(C)C(=O)CC1
InChIInChI=1S/C13H19N3O4/c1-8-9(13(19)20)4-3-7-16(8)12(18)10-5-6-11(17)15(2)14-10/h8-9H,3-7H2,1-2H3,(H,19,20)/t8-,9-/m1/s1
InChIKeyGZVQHDNVVYZBJQ-RKDXNWHRSA-N
MW281.31 g/mol
LogP0.31
Rot. Bonds2

About (2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 122116543) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID122116543
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1=NN(C)C(=O)CC1
InChIInChI=1S/C13H19N3O4/c1-8-9(13(19)20)4-3-7-16(8)12(18)10-5-6-11(17)15(2)14-10/h8-9H,3-7H2,1-2H3,(H,19,20)/t8-,9-/m1/s1
InChIKeyGZVQHDNVVYZBJQ-RKDXNWHRSA-N
XLogP0.31
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid
CID 64559358
6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 94185221
6-[2-(1-hydroxycyclopropyl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 138380751
2-methyl-6-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 43059271
2-methyl-6-[(2S)-2-pyridin-4-ylpyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 33265057
6-[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 94635684
(2S,4S)-4-hydroxy-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 64712320
6-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 94106743
2-methyl-6-[(2R)-2-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 95347326
6-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 94051421
6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 37041328
(2R,3R)-1-(2-hydroxybenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116461

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid (CID 122116543) is (2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1=NN(C)C(=O)CC1.
What is the InChIKey of (2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is GZVQHDNVVYZBJQ-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8-9(13(19)20)4-3-7-16(8)12(18)10-5-6-11(17)15(2)14-10/h8-9H,3-7H2,1-2H3,(H,19,20)/t8-,9-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122116543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).