butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate

C17H21F2NO3 — CID 91717479

IUPACbutyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCOC(=O)C1CCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H21F2NO3/c1-2-3-10-23-17(22)12-6-8-20(9-7-12)16(21)14-11-13(18)4-5-15(14)19/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyNRJXPCOGYLMDAG-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.16
Rot. Bonds5

About butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate

butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate (PubChem CID 91717479) has the molecular formula C17H21F2NO3 and a molecular weight of 325.35 g/mol. Its IUPAC name is butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate
PubChem CID91717479
Molecular FormulaC17H21F2NO3
Molecular Weight325.35 g/mol
Exact Mass325.15
IUPAC Namebutyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCOC(=O)C1CCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H21F2NO3/c1-2-3-10-23-17(22)12-6-8-20(9-7-12)16(21)14-11-13(18)4-5-15(14)19/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyNRJXPCOGYLMDAG-UHFFFAOYSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 91717484
butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 91737604
butyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91711955
octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731427
pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731540
butyl 1-(2-methoxybenzoyl)piperidine-4-carboxylate
CID 91715326
ethyl 1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxylate
CID 28826033
pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate
CID 91722248
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
ethyl 1-(5-fluoro-2-methoxybenzoyl)piperidine-4-carboxylate
CID 110761172
ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
CID 28834341
hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
CID 91734475

Frequently Asked Questions

What is the IUPAC name of butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate (CID 91717479) is butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate is CCCCOC(=O)C1CCN(C(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is NRJXPCOGYLMDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-2-3-10-23-17(22)12-6-8-20(9-7-12)16(21)14-11-13(18)4-5-15(14)19/h4-5,11-12H,2-3,6-10H2,1H3.
What are the key properties of butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate?
butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 325.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91717479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).