[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

C21H21N3O4 — CID 2704505

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O4/c1-3-14(2)22-18(25)13-28-21(27)19-16-11-7-8-12-17(16)20(26)24(23-19)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyLEHJZFAMGZEUIT-CQSZACIVSA-N
MW379.42 g/mol
LogP2.46
Rot. Bonds6

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 2704505) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID2704505
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O4/c1-3-14(2)22-18(25)13-28-21(27)19-16-11-7-8-12-17(16)20(26)24(23-19)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyLEHJZFAMGZEUIT-CQSZACIVSA-N
XLogP2.46
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588325
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606581
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557086
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3316736
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588400
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 5040369
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 40666872
[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 8578235

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 2704505) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is CC[C@@H](C)NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is LEHJZFAMGZEUIT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-14(2)22-18(25)13-28-21(27)19-16-11-7-8-12-17(16)20(26)24(23-19)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,22,25)/t14-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 2704505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).