ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate

C18H20N2O5 — CID 2338003

IUPACethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C18H20N2O5/c1-2-24-18(23)15-4-3-9-20(11-15)16(21)12-25-17(22)14-7-5-13(10-19)6-8-14/h5-8,15H,2-4,9,11-12H2,1H3/t15-/m0/s1
InChIKeyKJBYXPQNLIEIBL-HNNXBMFYSA-N
MW344.37 g/mol
LogP1.52
Rot. Bonds5

About ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate (PubChem CID 2338003) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate
PubChem CID2338003
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Nameethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C18H20N2O5/c1-2-24-18(23)15-4-3-9-20(11-15)16(21)12-25-17(22)14-7-5-13(10-19)6-8-14/h5-8,15H,2-4,9,11-12H2,1H3/t15-/m0/s1
InChIKeyKJBYXPQNLIEIBL-HNNXBMFYSA-N
XLogP1.52
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.52
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
ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108519415
methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 7716952
ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
CID 94014547
ethyl 1-[2-(4-benzoylphenoxy)acetyl]piperidine-3-carboxylate
CID 25163543
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
ethyl 1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 4778007
ethyl (3S)-1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylate
CID 51969024
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-butoxybenzoate
CID 9492270
ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate
CID 78782505
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2377946

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate (CID 2338003) is ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccc(C#N)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate?
The InChIKey is KJBYXPQNLIEIBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-2-24-18(23)15-4-3-9-20(11-15)16(21)12-25-17(22)14-7-5-13(10-19)6-8-14/h5-8,15H,2-4,9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 2338003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).