[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C17H21N3O4 — CID 7203249

IUPAC[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)C1=NNC(=O)CC1
InChIInChI=1S/C17H21N3O4/c1-3-11(2)12-6-4-5-7-13(12)18-16(22)10-24-17(23)14-8-9-15(21)20-19-14/h4-7,11H,3,8-10H2,1-2H3,(H,18,22)(H,20,21)/t11-/m1/s1
InChIKeyLXQFWWPKOMFOOO-LLVKDONJSA-N
MW331.37 g/mol
LogP1.95
Rot. Bonds6

About [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 7203249) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID7203249
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)C1=NNC(=O)CC1
InChIInChI=1S/C17H21N3O4/c1-3-11(2)12-6-4-5-7-13(12)18-16(22)10-24-17(23)14-8-9-15(21)20-19-14/h4-7,11H,3,8-10H2,1-2H3,(H,18,22)(H,20,21)/t11-/m1/s1
InChIKeyLXQFWWPKOMFOOO-LLVKDONJSA-N
XLogP1.95
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(2-phenoxyanilino)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203184
[2-(2,6-dimethylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203173
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671256
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616356
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211228
[2-(ethylamino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 3613674
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365149
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365150
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485747
[2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate
CID 3410069
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838504
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2496453

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 7203249) is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is CC[C@@H](C)c1ccccc1NC(=O)COC(=O)C1=NNC(=O)CC1.
What is the InChIKey of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is LXQFWWPKOMFOOO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-11(2)12-6-4-5-7-13(12)18-16(22)10-24-17(23)14-8-9-15(21)20-19-14/h4-7,11H,3,8-10H2,1-2H3,(H,18,22)(H,20,21)/t11-/m1/s1.
What are the key properties of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 7203249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).