[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate

C22H25NO3 — CID 7699703

IUPAC[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@H](C(=O)N2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C22H25NO3/c1-16-11-12-17(2)19(15-16)22(25)26-20(18-9-5-3-6-10-18)21(24)23-13-7-4-8-14-23/h3,5-6,9-12,15,20H,4,7-8,13-14H2,1-2H3/t20-/m0/s1
InChIKeyZFAKFGWSHYHDOF-FQEVSTJZSA-N
MW351.45 g/mol
LogP4.21
Rot. Bonds4

About [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate

[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate (PubChem CID 7699703) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate
PubChem CID7699703
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@H](C(=O)N2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C22H25NO3/c1-16-11-12-17(2)19(15-16)22(25)26-20(18-9-5-3-6-10-18)21(24)23-13-7-4-8-14-23/h3,5-6,9-12,15,20H,4,7-8,13-14H2,1-2H3/t20-/m0/s1
InChIKeyZFAKFGWSHYHDOF-FQEVSTJZSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2,4,5-trimethoxybenzoate
CID 18198886
(2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate
CID 42886743
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-methylfuran-3-carboxylate
CID 8515014
[(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
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-chloro-4,5-difluorobenzoate
CID 7699910
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-hydroxy-5-methoxybenzoate
CID 7716245
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8514825
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 4-aminobenzoate
CID 7602095
[(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-methoxy-4-methylsulfanylbenzoate
CID 7698906

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate?
The IUPAC name of [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate (CID 7699703) is [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)O[C@H](C(=O)N2CCCCC2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate?
The InChIKey is ZFAKFGWSHYHDOF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25NO3/c1-16-11-12-17(2)19(15-16)22(25)26-20(18-9-5-3-6-10-18)21(24)23-13-7-4-8-14-23/h3,5-6,9-12,15,20H,4,7-8,13-14H2,1-2H3/t20-/m0/s1.
What are the key properties of [(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate?
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate has a molecular weight of 351.45 g/mol, XLogP of 4.21, 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] 2,5-dimethylbenzoate is sourced from PubChem (CID 7699703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).