[(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate

C24H27ClN2O4 — CID 78358171

IUPAC[(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)N[C@H]1CCN(C(=O)[C@@H](OC(C)=O)c2ccccc2)[C@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H27ClN2O4/c1-16(28)26-21-12-13-27(22(15-21)14-18-8-10-20(25)11-9-18)24(30)23(31-17(2)29)19-6-4-3-5-7-19/h3-11,21-23H,12-15H2,1-2H3,(H,26,28)/t21-,22+,23-/m0/s1
InChIKeyZKNOZMLEELSSCI-ZRBLBEILSA-N
MW442.94 g/mol
LogP3.68
Rot. Bonds6

About [(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate

[(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate (PubChem CID 78358171) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is [(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
PubChem CID78358171
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name[(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)N[C@H]1CCN(C(=O)[C@@H](OC(C)=O)c2ccccc2)[C@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H27ClN2O4/c1-16(28)26-21-12-13-27(22(15-21)14-18-8-10-20(25)11-9-18)24(30)23(31-17(2)29)19-6-4-3-5-7-19/h3-11,21-23H,12-15H2,1-2H3,(H,26,28)/t21-,22+,23-/m0/s1
InChIKeyZKNOZMLEELSSCI-ZRBLBEILSA-N
XLogP3.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate with MolForge

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Related Compounds

[2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 56984893
N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-dichlorobenzoyl)piperidin-4-yl]acetamide
CID 54003797
[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 57053086
(2R)-2-acetyloxy-2-(4-chlorophenyl)acetic acid
CID 86332935
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702
[(2S,4S)-2-benzyl-4-[(4-chlorophenyl)methylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851598
N-[3-(2-benzylpyrrolidin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]acetamide
CID 51338064
N-[1-[1-(4-chlorophenyl)ethyl]piperidin-4-yl]acetamide
CID 49437832
N-[(2R,4S)-2-[(4-cyanophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidin-4-yl]acetamide
CID 54236554
[(2R,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851576
[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851591
N-[(2R,4S)-1-(3,5-dimethylbenzoyl)-2-[(4-nitrophenyl)methyl]piperidin-4-yl]acetamide
CID 54489859

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate (CID 78358171) is [(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate is CC(=O)N[C@H]1CCN(C(=O)[C@@H](OC(C)=O)c2ccccc2)[C@H](Cc2ccc(Cl)cc2)C1.
What is the InChIKey of [(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The InChIKey is ZKNOZMLEELSSCI-ZRBLBEILSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-16(28)26-21-12-13-27(22(15-21)14-18-8-10-20(25)11-9-18)24(30)23(31-17(2)29)19-6-4-3-5-7-19/h3-11,21-23H,12-15H2,1-2H3,(H,26,28)/t21-,22+,23-/m0/s1.
What are the key properties of [(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
[(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate has a molecular weight of 442.94 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 78358171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).