ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate

C24H30ClNO3 — CID 57023331

IUPACethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate
SMILESCCOC(=O)C(c1ccc(C)cc1)C1(O)CCN(CC(Cl)c2ccccc2)CC1
InChIInChI=1S/C24H30ClNO3/c1-3-29-23(27)22(20-11-9-18(2)10-12-20)24(28)13-15-26(16-14-24)17-21(25)19-7-5-4-6-8-19/h4-12,21-22,28H,3,13-17H2,1-2H3
InChIKeyBLCXZGMYTBGLQR-UHFFFAOYSA-N
MW415.96 g/mol
LogP4.45
Rot. Bonds7

About ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate

ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate (PubChem CID 57023331) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate
PubChem CID57023331
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Nameethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate
SMILESCCOC(=O)C(c1ccc(C)cc1)C1(O)CCN(CC(Cl)c2ccccc2)CC1
InChIInChI=1S/C24H30ClNO3/c1-3-29-23(27)22(20-11-9-18(2)10-12-20)24(28)13-15-26(16-14-24)17-21(25)19-7-5-4-6-8-19/h4-12,21-22,28H,3,13-17H2,1-2H3
InChIKeyBLCXZGMYTBGLQR-UHFFFAOYSA-N
XLogP4.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.96
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]heptanamide
CID 57182073
phenyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]propanoate
CID 57019916
ethyl 2-(4-chlorophenyl)-2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]acetate
CID 57297693
2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-N-propan-2-ylbutanamide
CID 57303868
ethyl 1-(2,2-diphenylethyl)-4-(2-methoxyethyl)piperidine-4-carboxylate
CID 42567082
3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride
CID 134119198
ethyl 1-[2-(dimethylamino)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate
CID 26013
2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate chloride
CID 45114073
2-(dimethylamino)ethyl (2R)-2-(1-hydroxycyclopentyl)-2-phenylacetate;hydrochloride
CID 46224605
ethyl (2R)-2-(2-methyl-1,3-dioxolan-2-yl)-2-phenylacetate
CID 86338343
2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline
CID 82214268
2-[4-(2-chloro-2-phenylethyl)piperazin-1-yl]ethanol
CID 82214228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate?
The IUPAC name of ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate (CID 57023331) is ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate?
The canonical SMILES for ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate is CCOC(=O)C(c1ccc(C)cc1)C1(O)CCN(CC(Cl)c2ccccc2)CC1.
What is the InChIKey of ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate?
The InChIKey is BLCXZGMYTBGLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO3/c1-3-29-23(27)22(20-11-9-18(2)10-12-20)24(28)13-15-26(16-14-24)17-21(25)19-7-5-4-6-8-19/h4-12,21-22,28H,3,13-17H2,1-2H3.
What are the key properties of ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate?
ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate has a molecular weight of 415.96 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-chloro-2-phenylethyl)-4-hydroxypiperidin-4-yl]-2-(4-methylphenyl)acetate is sourced from PubChem (CID 57023331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).