ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate

C16H19N3O2 — CID 60631772

IUPACethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nncc3ccccc23)C1
InChIInChI=1S/C16H19N3O2/c1-2-21-16(20)13-7-5-9-19(11-13)15-14-8-4-3-6-12(14)10-17-18-15/h3-4,6,8,10,13H,2,5,7,9,11H2,1H3
InChIKeyZSRHIJSLKFVFPM-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.41
Rot. Bonds3

About ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate

ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate (PubChem CID 60631772) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
PubChem CID60631772
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nncc3ccccc23)C1
InChIInChI=1S/C16H19N3O2/c1-2-21-16(20)13-7-5-9-19(11-13)15-14-8-4-3-6-12(14)10-17-18-15/h3-4,6,8,10,13H,2,5,7,9,11H2,1H3
InChIKeyZSRHIJSLKFVFPM-UHFFFAOYSA-N
XLogP2.41
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate
CID 25384219
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130
ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate
CID 91662062
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl (3R)-1-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)piperidine-3-carboxylate
CID 26009155
ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate
CID 118952705
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate
CID 169214498
ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227
ethyl (3S)-1-(6-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)piperidine-3-carboxylate
CID 51904879
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
CID 25490906

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate (CID 60631772) is ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nncc3ccccc23)C1.
What is the InChIKey of ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate?
The InChIKey is ZSRHIJSLKFVFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-21-16(20)13-7-5-9-19(11-13)15-14-8-4-3-6-12(14)10-17-18-15/h3-4,6,8,10,13H,2,5,7,9,11H2,1H3.
What are the key properties of ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate?
ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate is sourced from PubChem (CID 60631772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).