[2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C15H17N3O5 — CID 2083275

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC(C)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H17N3O5/c1-9(2)16-12(19)8-23-13(20)7-18-15(22)11-6-4-3-5-10(11)14(21)17-18/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H,17,21)
InChIKeyNCJVNLHRTXRGDM-UHFFFAOYSA-N
MW319.32 g/mol
LogP-0.24
Rot. Bonds5

About [2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 2083275) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID2083275
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC(C)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H17N3O5/c1-9(2)16-12(19)8-23-13(20)7-18-15(22)11-6-4-3-5-10(11)14(21)17-18/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H,17,21)
InChIKeyNCJVNLHRTXRGDM-UHFFFAOYSA-N
XLogP-0.24
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685958
3-(1,4-Dioxo-3,4-dihydro-1H-phthalazin-2-yl)-propionic acid isobutyl ester
CID 647169
hexyl 3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoate
CID 660956
octyl 3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoate
CID 1904145
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2366251
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24979912
1-[(1-Cyanocyclohexyl)carbamoyl]ethyl 2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)acetate
CID 24980443
[1-Oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 2-[(2-methylbenzoyl)amino]acetate
CID 25163490
[2-(Cyclohexylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3471881
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225982
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzamidoacetate
CID 16317769
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685957

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 2083275) is [2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is CC(C)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is NCJVNLHRTXRGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-9(2)16-12(19)8-23-13(20)7-18-15(22)11-6-4-3-5-10(11)14(21)17-18/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H,17,21).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 319.32 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 2083275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).