methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate

C17H18N2O5 — CID 7716952

IUPACmethyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H18N2O5/c1-23-16(21)14-6-8-19(9-7-14)15(20)11-24-17(22)13-4-2-12(10-18)3-5-13/h2-5,14H,6-9,11H2,1H3
InChIKeyRJQAJXGEPNVNEZ-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.13
Rot. Bonds4

About methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 7716952) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID7716952
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Namemethyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H18N2O5/c1-23-16(21)14-6-8-19(9-7-14)15(20)11-24-17(22)13-4-2-12(10-18)3-5-13/h2-5,14H,6-9,11H2,1H3
InChIKeyRJQAJXGEPNVNEZ-UHFFFAOYSA-N
XLogP1.13
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2380096
methyl 1-[2-(4-phenylmethoxybenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 7264067
ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate
CID 2338003
methyl 1-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 8012185
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7276401
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2377946
methyl 1-[2-(2-amino-3-chlorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 17435665
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 42985777
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548847
methyl 1-[2-[4-(cyclopropylamino)-3-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 7649852
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-cyanobenzoate
CID 9201893
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2592617

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate (CID 7716952) is methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is RJQAJXGEPNVNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-23-16(21)14-6-8-19(9-7-14)15(20)11-24-17(22)13-4-2-12(10-18)3-5-13/h2-5,14H,6-9,11H2,1H3.
What are the key properties of methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 7716952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).