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

C24H27ClN2O4 — CID 56984893

IUPAC[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(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-ZVTBYLAHSA-N
MW442.94 g/mol
LogP3.68
Rot. Bonds6

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

[2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate (PubChem CID 56984893) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is [2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
PubChem CID56984893
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name[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(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-ZVTBYLAHSA-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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate (CID 56984893) is [2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [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(OC(C)=O)c2ccccc2)[C@H](Cc2ccc(Cl)cc2)C1.
What is the InChIKey of [2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The InChIKey is ZKNOZMLEELSSCI-ZVTBYLAHSA-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 [2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
[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 [2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 56984893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).