phenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate

C22H26ClNO3 — CID 57019916

IUPACphenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate
SMILESCC(C(=O)Oc1ccccc1)C1(O)CCN(CC(Cl)c2ccccc2)CC1
InChIInChI=1S/C22H26ClNO3/c1-17(21(25)27-19-10-6-3-7-11-19)22(26)12-14-24(15-13-22)16-20(23)18-8-4-2-5-9-18/h2-11,17,20,26H,12-16H2,1H3
InChIKeyOJRAXIRXKOHVRX-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.04
Rot. Bonds6

About phenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate

phenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate (PubChem CID 57019916) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is phenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate.

Molecular Properties

Compound Namephenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate
PubChem CID57019916
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Namephenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate
SMILESCC(C(=O)Oc1ccccc1)C1(O)CCN(CC(Cl)c2ccccc2)CC1
InChIInChI=1S/C22H26ClNO3/c1-17(21(25)27-19-10-6-3-7-11-19)22(26)12-14-24(15-13-22)16-20(23)18-8-4-2-5-9-18/h2-11,17,20,26H,12-16H2,1H3
InChIKeyOJRAXIRXKOHVRX-UHFFFAOYSA-N
XLogP4.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide
CID 57303868
ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate
CID 57023331
2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]heptanamide
CID 57182073
2-[4-(2-chloro-2-phenylethyl)piperazin-1-yl]ethanol
CID 82214228
benzyl 2-(4-hydroxypiperidin-4-yl)propanoate
CID 135317783
2-(1-benzyl-3-hydroxypyrrolidin-3-yl)propanoic acid
CID 55071707
4-[(2S)-2-chloro-2-phenylethyl]morpholine
CID 92778596
ethyl 1-(2,2-diphenylethyl)-4-(2-methoxyethyl)piperidine-4-carboxylate
CID 42567082
tert-butyl 2-amino-2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate
CID 69414976
phenyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43252432
2-(1-benzyl-4-hydroxypiperidin-4-yl)-N-(4-propan-2-yloxyphenyl)propanamide
CID 91162499
methyl 2-(1-ethyl-4-hydroxypiperidin-4-yl)propanoate
CID 62393991

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate?
The IUPAC name of phenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate (CID 57019916) is phenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate.
What is the SMILES notation for phenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate?
The canonical SMILES for phenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate is CC(C(=O)Oc1ccccc1)C1(O)CCN(CC(Cl)c2ccccc2)CC1.
What is the InChIKey of phenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate?
The InChIKey is OJRAXIRXKOHVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-17(21(25)27-19-10-6-3-7-11-19)22(26)12-14-24(15-13-22)16-20(23)18-8-4-2-5-9-18/h2-11,17,20,26H,12-16H2,1H3.
What are the key properties of phenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate?
phenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate has a molecular weight of 387.91 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate is sourced from PubChem (CID 57019916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).