tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate

C16H20N2O3 — CID 134914638

IUPACtert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-15(2,3)21-14(20)16(4,5)12-10-8-6-7-9-11(10)13(19)18-17-12/h6-9H,1-5H3,(H,18,19)
InChIKeyULBXDDKLTKAINE-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.54
Rot. Bonds2

About tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate

tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate (PubChem CID 134914638) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate
PubChem CID134914638
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-15(2,3)21-14(20)16(4,5)12-10-8-6-7-9-11(10)13(19)18-17-12/h6-9H,1-5H3,(H,18,19)
InChIKeyULBXDDKLTKAINE-UHFFFAOYSA-N
XLogP2.54
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
CID 157040003
tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
CID 157040156
tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate
CID 142713810
N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 18165861
tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate
CID 163859841
methyl 5-amino-2-(4-oxo-3H-phthalazin-1-yl)benzoate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxo-3H-phthalazin-1-yl)benzoate
CID 159759643
tert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11682805
tert-butyl 2-(2-iodophenyl)-2-methylpropanoate
CID 54286755
tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
CID 166202614
silver 4-oxo-3H-phthalazin-1-olate
CID 90482828
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7508565
2-[(4-oxo-3H-phthalazin-1-yl)amino]acetic acid
CID 119085133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate?
The IUPAC name of tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate (CID 134914638) is tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate is CC(C)(C)OC(=O)C(C)(C)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate?
The InChIKey is ULBXDDKLTKAINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-15(2,3)21-14(20)16(4,5)12-10-8-6-7-9-11(10)13(19)18-17-12/h6-9H,1-5H3,(H,18,19).
What are the key properties of tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate?
tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate has a molecular weight of 288.35 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate is sourced from PubChem (CID 134914638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).