ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate

C16H19F2NO4 — CID 51072598

IUPACethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(OC(F)F)c2)CC1
InChIInChI=1S/C16H19F2NO4/c1-2-22-15(21)11-6-8-19(9-7-11)14(20)12-4-3-5-13(10-12)23-16(17)18/h3-5,10-11,16H,2,6-9H2,1H3
InChIKeyDHDIYSWBPMZGQG-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.70
Rot. Bonds5

About ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate

ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate (PubChem CID 51072598) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate
PubChem CID51072598
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Nameethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(OC(F)F)c2)CC1
InChIInChI=1S/C16H19F2NO4/c1-2-22-15(21)11-6-8-19(9-7-11)14(20)12-4-3-5-13(10-12)23-16(17)18/h3-5,10-11,16H,2,6-9H2,1H3
InChIKeyDHDIYSWBPMZGQG-UHFFFAOYSA-N
XLogP2.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate
CID 6457246
ethyl 1-[3-[(4-fluorophenyl)methoxy]benzoyl]piperidine-4-carboxylate
CID 51110016
[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 106839146
ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43156402
ethyl 1-(3-pyrrol-1-ylbenzoyl)piperidine-4-carboxylate
CID 35512692
ethyl 1-[3-[(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 143311863
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084
ethyl 1-(6-hydroxynaphthalene-2-carbonyl)piperidine-4-carboxylate
CID 134222495
[4-(cyclopropylmethylamino)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone;hydrochloride
CID 119622263
ethyl 1-(3-methyl-4-propan-2-yloxybenzoyl)piperidine-4-carboxylate
CID 110762331
[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 2312190
[3-(difluoromethoxy)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 78783741

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate (CID 51072598) is ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccc(OC(F)F)c2)CC1.
What is the InChIKey of ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate?
The InChIKey is DHDIYSWBPMZGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-2-22-15(21)11-6-8-19(9-7-11)14(20)12-4-3-5-13(10-12)23-16(17)18/h3-5,10-11,16H,2,6-9H2,1H3.
What are the key properties of ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate?
ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate has a molecular weight of 327.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 51072598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).