[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate

C20H18ClF2NO3 — CID 7699910

IUPAC[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(O[C@H](C(=O)N1CCCCC1)c1ccccc1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C20H18ClF2NO3/c21-15-12-17(23)16(22)11-14(15)20(26)27-18(13-7-3-1-4-8-13)19(25)24-9-5-2-6-10-24/h1,3-4,7-8,11-12,18H,2,5-6,9-10H2/t18-/m0/s1
InChIKeyQGEUPSTZTYPKQL-SFHVURJKSA-N
MW393.82 g/mol
LogP4.53
Rot. Bonds4

About [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate

[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 7699910) has the molecular formula C20H18ClF2NO3 and a molecular weight of 393.82 g/mol. Its IUPAC name is [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID7699910
Molecular FormulaC20H18ClF2NO3
Molecular Weight393.82 g/mol
Exact Mass393.09
IUPAC Name[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(O[C@H](C(=O)N1CCCCC1)c1ccccc1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C20H18ClF2NO3/c21-15-12-17(23)16(22)11-14(15)20(26)27-18(13-7-3-1-4-8-13)19(25)24-9-5-2-6-10-24/h1,3-4,7-8,11-12,18H,2,5-6,9-10H2/t18-/m0/s1
InChIKeyQGEUPSTZTYPKQL-SFHVURJKSA-N
XLogP4.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dichlorobenzoate
CID 7699428
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 4-chloro-2-hydroxybenzoate
CID 7715690
(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 2-chloro-5-nitrobenzoate
CID 55390874
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate
CID 7696638
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-fluoro-4-methoxybenzoate
CID 8837625
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8638554
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 3-chlorobenzoate
CID 7697298
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2,4,5-trimethoxybenzoate
CID 18198886
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate
CID 7699703
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 3-fluoro-4-methoxybenzoate
CID 7736918
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 97014651
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 4-aminobenzoate
CID 7602095

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate (CID 7699910) is [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate is O=C(O[C@H](C(=O)N1CCCCC1)c1ccccc1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is QGEUPSTZTYPKQL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18ClF2NO3/c21-15-12-17(23)16(22)11-14(15)20(26)27-18(13-7-3-1-4-8-13)19(25)24-9-5-2-6-10-24/h1,3-4,7-8,11-12,18H,2,5-6,9-10H2/t18-/m0/s1.
What are the key properties of [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate?
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 393.82 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 7699910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).