ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate

C14H21N3O4 — CID 81338252

IUPACethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)C2=NN(C)C(=O)CC2)C1
InChIInChI=1S/C14H21N3O4/c1-3-21-14(20)10-5-4-8-17(9-10)13(19)11-6-7-12(18)16(2)15-11/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyMQUXTLXLGWJAQZ-JTQLQIEISA-N
MW295.34 g/mol
LogP0.40
Rot. Bonds3

About ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate

ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate (PubChem CID 81338252) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate
PubChem CID81338252
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nameethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)C2=NN(C)C(=O)CC2)C1
InChIInChI=1S/C14H21N3O4/c1-3-21-14(20)10-5-4-8-17(9-10)13(19)11-6-7-12(18)16(2)15-11/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyMQUXTLXLGWJAQZ-JTQLQIEISA-N
XLogP0.40
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(1-methylimidazole-4-carbonyl)piperidine-3-carboxylate
CID 103803360
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 81338794
ethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate
CID 136832041
ethyl (3S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 81338391
ethyl 1-(cyclopentene-1-carbonyl)piperidine-3-carboxylate
CID 46113474
ethyl 1-(3-methylimidazole-4-carbonyl)piperidine-3-carboxylate
CID 103511701
ethyl 1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 43664914
ethyl (3S)-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylate
CID 81345143
ethyl 1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxylate
CID 110689806
6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 115746625
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate (CID 81338252) is ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)C2=NN(C)C(=O)CC2)C1.
What is the InChIKey of ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is MQUXTLXLGWJAQZ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-21-14(20)10-5-4-8-17(9-10)13(19)11-6-7-12(18)16(2)15-11/h10H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate?
ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 81338252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).