ethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate

C17H21N3O4 — CID 21234480

IUPACethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2[nH]c(=O)c3ccccc3c2=O)CC1
InChIInChI=1S/C17H21N3O4/c1-2-24-17(23)12-7-9-19(10-8-12)11-20-16(22)14-6-4-3-5-13(14)15(21)18-20/h3-6,12H,2,7-11H2,1H3,(H,18,21)
InChIKeyIWZCRRZXZMXOCZ-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.92
Rot. Bonds4

About ethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate (PubChem CID 21234480) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate
PubChem CID21234480
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nameethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2[nH]c(=O)c3ccccc3c2=O)CC1
InChIInChI=1S/C17H21N3O4/c1-2-24-17(23)12-7-9-19(10-8-12)11-20-16(22)14-6-4-3-5-13(14)15(21)18-20/h3-6,12H,2,7-11H2,1H3,(H,18,21)
InChIKeyIWZCRRZXZMXOCZ-UHFFFAOYSA-N
XLogP0.92
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(4-oxocinnolin-1-yl)methyl]piperidine-4-carboxylate
CID 9281949
ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate
CID 63898896
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 3999203
ethyl 1-[2-(2-propoxyphenoxy)ethyl]piperidine-4-carboxylate
CID 6457402
3-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 32747148
ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate
CID 4898008
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-[2-(2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylate
CID 78791788
2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24518425
ethyl 1-(2-anilinoethyl)piperidine-4-carboxylate
CID 71035315
ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 4118106

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate (CID 21234480) is ethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2[nH]c(=O)c3ccccc3c2=O)CC1.
What is the InChIKey of ethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate?
The InChIKey is IWZCRRZXZMXOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-24-17(23)12-7-9-19(10-8-12)11-20-16(22)14-6-4-3-5-13(14)15(21)18-20/h3-6,12H,2,7-11H2,1H3,(H,18,21).
What are the key properties of ethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 21234480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).