[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C15H23N3O4 — CID 11889900

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)C1=NNC(=O)CC1
InChIInChI=1S/C15H23N3O4/c1-9-4-3-5-11(10(9)2)16-14(20)8-22-15(21)12-6-7-13(19)18-17-12/h9-11H,3-8H2,1-2H3,(H,16,20)(H,18,19)/t9-,10+,11+/m0/s1
InChIKeyWJOBPVLSZLSGNQ-HBNTYKKESA-N
MW309.37 g/mol
LogP0.74
Rot. Bonds4

About [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 11889900) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID11889900
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)C1=NNC(=O)CC1
InChIInChI=1S/C15H23N3O4/c1-9-4-3-5-11(10(9)2)16-14(20)8-22-15(21)12-6-7-13(19)18-17-12/h9-11H,3-8H2,1-2H3,(H,16,20)(H,18,19)/t9-,10+,11+/m0/s1
InChIKeyWJOBPVLSZLSGNQ-HBNTYKKESA-N
XLogP0.74
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 7925535
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 5168794
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 6599986
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7112597
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7427450
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776590
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 11907165
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 11923548
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 11889434

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 11889900) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)C1=NNC(=O)CC1.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is WJOBPVLSZLSGNQ-HBNTYKKESA-N. The full InChI is InChI=1S/C15H23N3O4/c1-9-4-3-5-11(10(9)2)16-14(20)8-22-15(21)12-6-7-13(19)18-17-12/h9-11H,3-8H2,1-2H3,(H,16,20)(H,18,19)/t9-,10+,11+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 11889900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).