ethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate

C19H27NO5 — CID 655543

IUPACethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(OCC)c2)CC1
InChIInChI=1S/C19H27NO5/c1-4-23-16-8-7-15(13-17(16)24-5-2)18(21)20-11-9-14(10-12-20)19(22)25-6-3/h7-8,13-14H,4-6,9-12H2,1-3H3
InChIKeyPQBFLLCGQSLIAY-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.90
Rot. Bonds7

About ethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate

ethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate (PubChem CID 655543) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate
PubChem CID655543
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nameethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(OCC)c2)CC1
InChIInChI=1S/C19H27NO5/c1-4-23-16-8-7-15(13-17(16)24-5-2)18(21)20-11-9-14(10-12-20)19(22)25-6-3/h7-8,13-14H,4-6,9-12H2,1-3H3
InChIKeyPQBFLLCGQSLIAY-UHFFFAOYSA-N
XLogP2.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate (CID 655543) is ethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(OCC)c2)CC1.
What is the InChIKey of ethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate?
The InChIKey is PQBFLLCGQSLIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-4-23-16-8-7-15(13-17(16)24-5-2)18(21)20-11-9-14(10-12-20)19(22)25-6-3/h7-8,13-14H,4-6,9-12H2,1-3H3.
What are the key properties of ethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate?
ethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-diethoxybenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 655543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).