ethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate

C23H22F5NO4 — CID 132595983

IUPACethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(OC(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)CC1
InChIInChI=1S/C23H22F5NO4/c1-2-32-22(30)14-8-10-29(11-9-14)12-15(13-6-4-3-5-7-13)33-23(31)16-17(24)19(26)21(28)20(27)18(16)25/h3-7,14-15H,2,8-12H2,1H3
InChIKeyDVJAMVUVLRDCMT-UHFFFAOYSA-N
MW471.42 g/mol
LogP4.56
Rot. Bonds7

About ethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate

ethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate (PubChem CID 132595983) has the molecular formula C23H22F5NO4 and a molecular weight of 471.42 g/mol. Its IUPAC name is ethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate
PubChem CID132595983
Molecular FormulaC23H22F5NO4
Molecular Weight471.42 g/mol
Exact Mass471.15
IUPAC Nameethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(OC(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)CC1
InChIInChI=1S/C23H22F5NO4/c1-2-32-22(30)14-8-10-29(11-9-14)12-15(13-6-4-3-5-7-13)33-23(31)16-17(24)19(26)21(28)20(27)18(16)25/h3-7,14-15H,2,8-12H2,1H3
InChIKeyDVJAMVUVLRDCMT-UHFFFAOYSA-N
XLogP4.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate (CID 132595983) is ethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(OC(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate?
The InChIKey is DVJAMVUVLRDCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5NO4/c1-2-32-22(30)14-8-10-29(11-9-14)12-15(13-6-4-3-5-7-13)33-23(31)16-17(24)19(26)21(28)20(27)18(16)25/h3-7,14-15H,2,8-12H2,1H3.
What are the key properties of ethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate?
ethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate has a molecular weight of 471.42 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,3,4,5,6-pentafluorobenzoyl)oxy-2-phenylethyl]piperidine-4-carboxylate is sourced from PubChem (CID 132595983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).